| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 3rd, 2005 | 5 | No |
Popular Name: Chloroacetic acid Chloroacetic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 100868-46-0 , 3926-62-3 , 79-11-8
79-11-8; Acetocaustin (TN); Chloroacetic acid; D07677
79-11-8; C06755; Chloroacetic acid; Chloroethanoic acid
Chloroacetic acid sodium salt, 98%
Chloroacetic acid, 99%, flakes
| 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) | 0.16 | 2.67 | -38.54 | 0 | 2 | -1 | 40 | 93.489 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP [°C] | 189 | Acros Organics |
| Boiling_Point | 189? | Alfa-Aesar |
| Boiling_Point | 189° | Alfa-Aesar |
| Mp [°C] | 199 | Acros Organics |
| Melting_Point | 60-63? | Alfa-Aesar |
| Melting_Point | 60-63° | Alfa-Aesar |
| Mp [°C] | 61 - 63 | Acros Organics |
| MP | 65 | TCI |
| Purity | 99% | Fluorochem |
| UniProt Database Links | A1CF_HUMAN; A1CF_MOUSE; A1CF_PONAB; A1CF_RAT; AAC1_DICDI; AAC2_DICDI; AAC3_DICDI; AAC4_DICDI; ABEC1_HUMAN; ABEC1_MESAU; ABEC1_MONDO; ABEC1_MOUSE; ABEC1_PONPY; ABEC1_RABIT; ABEC1_RAT; COL12_HUMAN; COL12_MOUSE; COX1_BACSU; COX2_BACSU; COX3_BACSU; COX4_BACSU | ChEBI |
| Melting_Point | ca 199? dec. | Alfa-Aesar |
| Melting_Point | ca 199° dec. | Alfa-Aesar |
| UniProt Database Links | DEH1_MORSB; DEH2_MORSB; DEHA_BURSP; DEHA_RHOPA | ChEBI |
| Patent Database Links | EP0967210; EP1273587; EP1298115; EP1506970; EP1533307; EP1745791; EP1862461; EP1894927; EP1923075; US2004018948; US2005069515; US2005130907; US2005164963; US2005171155; US2006094042; US2006135759; US2007184006; US2007196416; US2007219250; US2007264296; WO | ChEBI |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H301: Toxic if swallowed; H315: Causes skin irritation; H400: Very toxic to aquatic life | Acros Organics |
| H phrase | H301: Toxic if swallowed; H335: May cause respiratory irritation; H311: Toxic in contact with skin; H314: Causes severe skin burns and eye damage; H330: Fatal if inhaled; H400: Very toxic to aquatic life | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P273: Avoid release to the environment; P302+ P352: IF ON SKIN: Wash with plenty of soap and water | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P301 + P330 + P331: IF SW | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R34: Causes burns.; R50: Very toxic to aquatic organisms. | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| R phrase | R25: Toxic if swallowed.; R38: Irritating to skin.; R50: Very toxic to aquatic organisms. | Acros Organics |
| S phrase | S22: Do not breathe dust. | Acros Organics |
| S phrase | S22: Do not breathe dust.; S37: Wear suitable gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S61: Avoid release to the environment. Refer to special instructions / safety data she | 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.; S45: In case of accident or if you feel unwell, seek medical advice immediat | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Hazard | T: Toxic; N: Dangerous for the environment | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.