| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 9 | Yes |
Popular Name: 2-Fluorobenzonitrile 2-Fluorobenzonitrile
Find On: PubMed — Wikipedia — Google
CAS Numbers: 394-47-8 , [394-47-8]
| 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) | 1.81 | 4.92 | -7.31 | 0 | 1 | 0 | 24 | 121.114 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 103 / 35 | TCI |
| Boiling_Point | 196-198? | Alfa-Aesar |
| Boiling_Point | 196-198° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks |
| BP [°C] | 90 (p=21 torr) | Acros Organics |
| BP | 90°/21mm | Matrix Scientific |
| purity | 95 | Enamine Building Blocks |
| Purity | 99% | Matrix Scientific |
| H phrase | H312: Harmful in contact with skin | Acros Organics |
| H phrase | H312: Harmful in contact with skin; H302: Harmful if swallowed; H332: Harmful if inhaled; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H315: Causes skin irritation | Acros Organics |
| Warnings | IRRITANT, IRRITANT-HARMFUL | Matrix Scientific |
| Warnings | Irritant/Irritant-Harmful | Matrix Scientific |
| Notes | JOC., 58, 3229 (1993): the fluorine substituent can be displaced by various nucleophiles to give e.g thioethers. | Apollo Scientific |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: Remove victim to fres | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.