| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 6th, 2004 | 8 | Yes |
Popular Name: Ethylbenzene Ethylbenzene
Find On: PubMed — Wikipedia — Google
CAS Numbers: 100-41-4 , 1678-91-7 , 20302-26-5 , 25340-17-4 , 25837-05-2
100-41-4; C07111; Ethylbenzene; Ethylbenzol; Ethylenzene; Phenylethane
Aethylbenzol; alpha-methyltoluene; ethylbenzene
Aethylbenzol;alpha-methyltoluene;Ethylbenzol;Phenylethane;PHENYLETHANE
CHEBI:45136; CHEBI:14229; CHEBI:4898; CHEBI:23999
Diethylbenzene, mixture of o-, m- and p-isomers, sum min. 95%
Ethylbenzene (1mg/ml in Methanol) [for Water Analysis]
Ethylbenzene, 99.8%, anhydrous, AcroSeal§4
Ethylbenzene, 99.8%, anhydrous, AcroSeal®
Ethylbenzene-d10, for NMR, packaged in ampoules, 99+ atom% D
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.85 | 5.93 | -1.74 | 0 | 0 | 0 | 0 | 106.168 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 73 | Acros Organics |
| Mp [°C] | 95 | Acros Organics |
| Melting_Point | 95? | Alfa-Aesar |
| Melting_Point | 95° | Alfa-Aesar |
| ALOGPS_SOLUBILITY | 1.36e-01 g/l | DrugBank-experimental |
| BP [°C] | 134.5 | Acros Organics |
| Boiling_Point | 135-136? | Alfa-Aesar |
| BP | 135-136° | Oakwood Chemical |
| BP [°C] | 136 | Acros Organics |
| BP [°C] | 180 - 182 | Acros Organics |
| Purity | 99% | Fluorochem |
| UniProt Database Links | ADHN_RHOER; APCA_AROAE; APCB_AROAE; APCC_AROAE; APCD_AROAE; APCE_AROAE; HPAH_GEOTN; PED_AROAE; TMOS_PSEME; TODS_PSEPT; TTGA_PSEPT; TTGB_PSEPT; TTGC_PSEPT; TTGD_PSEPT; TTGE_PSEPT; TTGF_PSEPT | ChEBI |
| Patent Database Links | EP0958861; EP1048653; EP1082280; EP1266890; EP1266894; EP1422213; EP1422220; EP1454899; EP1541582; EP1580193; EP1591445; EP1837331; EP1876176; US2001041359; US2003236406; US2004077725; US2004235961; US2004267011; US2005059653; US2005107454; US2006183738 | ChEBI |
| Hazard | F: Highly flammable | Acros Organics |
| Hazard | F: Highly flammable; XN: Harmful | Acros Organics |
| H phrase | H225: Highly flammable liquid and vapor; H304: May be fatal if swallowed and enters airways; H332: Harmful if inhaled; H373: May cause damage to organs through prolonged or repeated exposure; H412: Harmful to aquatic life with long lasting effects | Acros Organics |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H332: Harmful if inhaled; H225: Highly flammable liquid and vapor | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| H phrase | H319: Causes serious eye irritation; H302: Harmful if swallowed; H304: May be fatal if swallowed and enters airways; H411: Toxic to aquatic life with long lasting effects; H315: Causes skin irritation; H226: Flammable liquid and vapor | Acros Organics |
| H phrase | H332: Harmful if inhaled | Acros Organics |
| P phrase | P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P331: Do NOT induce vomiting; P304 + P340: IF INHALED: Remove to fresh air and keep at rest in a posi | Acros Organics |
| P phrase | P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician | Acros Organics |
| P phrase | P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT induce vomiting; P273: Avoid release to the environment; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P210: Keep away from heat/sparks/open flames/hot surfaces. | Acros Organics |
| P phrase | P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing | Acros Organics |
| R phrase | R11: Highly flammable. | Acros Organics |
| R phrase | R11: Highly flammable.; R20: Harmful by inhalation. | Acros Organics |
| R phrase | R36/38: Irritating to eyes and skin. | Acros Organics |
| R phrase | R36/38: Irritating to eyes and skin.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R65: Harmful: may cause lung damage if swallowed. | Acros Organics |
| S phrase | S16: Keep away from sources of ignition - No smoking. | Acros Organics |
| S phrase | S16: Keep away from sources of ignition - No smoking.; S24/25: Avoid contact with skin and eyes.; S29: Do not empty into drains. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Hazard | XN: Harmful; N: Dangerous for the environment | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.