Basic information
- CAS
84466-39-7- Standard SMILES
N#CCC(O)c1ccccc1Cl- InChIKey
WGEQAWBTLBNXNK-UHFFFAOYSA-N- Molecular formula
- C9H8ClNO
- Average molar mass
- 181.62 g/mol
Names & identifiers
- Preferred name
- 3-(2-Chlorophenyl)-3-hydroxypropanenitrile
- IUPAC
- 3-(2-chlorophenyl)-3-hydroxypropanenitrile
- English name
- 3-(2-chlorophenyl)-3-hydroxypropanenitrile
- Molecular formula
- C9H8ClNO
- Molecular weight
- 181.61892
Names & synonyms
3-(2-chlorophenyl)-3-hydroxypropanenitrile84466-39-7RefChem:490922855-806-2beta-Hydroxy-2-chlorobenzenepropanenitrile3-(2-chlorophenyl)-3-hydroxy-propanenitrileSCHEMBL18704103WGEQAWBTLBNXNK-UHFFFAOYSA-NAKOS017516278DB-1932153-(2-Chloro-phenyl)-3-hydroxypropionitrileCS-0225697
Show more names
2-Chloro-β-hydroxybenzenepropanenitrileBenzenepropanenitrile, 2-chloro-β-hydroxy-
3-(2-Chloro-phenyl)-3-hydroxy-propionitrileEN300-1246662
Database identifiers
- CAS
84466-39-7- PubChem CID
- 11975498
- EC Number
- 855-806-2
- Nikkaji
- J2.595.789J
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 61 · 61-62 °C(Solv: carbon tetrachloride (56-23-5))
- Boiling point
- 153 · 153-156 °C(Press: 2 Torr)
- Density
- 1.275 · 1.275±0.06 g/cm3(Predicted)
- pka
- 12.63 · 12.63±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H312-H332-H319-H302-H315
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H312-H332-H319-H302-H315
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers6 total
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
常州协丰医药研发有限公司519-85601385 · [email protected]
上海超岚化工科技中心（原宁波市超明生物科技有限公司）13301662590 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
常州优瑞医药科技有限公司18168818882 · [email protected]
湖北省善乐兴生物科技有限公司18321145570 · [email protected]
Related reactions
3 records
Compound notes
Loading…