4-Chloro-3-cyanobenzeneacetic acid
Basic information
- CAS
1261733-93-0- Standard SMILES
N#Cc1cc(CC(=O)O)ccc1Cl- InChIKey
WARZDAABAXIDBD-UHFFFAOYSA-N- Molecular formula
- C9H6ClNO2
- Average molar mass
- 195.6 g/mol
- Monoisotopic mass
- 195.0087061
Names & identifiers
- Preferred name
- 4-Chloro-3-cyanobenzeneacetic acid
- IUPAC
- 2-(4-chloro-3-cyanophenyl)acetic acid
- English name
- 4-Chloro-3-cyanophenylacetic acid
- Molecular formula
- C9H6ClNO2
- Molecular weight
- 195.6
Names & synonyms
1261733-93-04-Chloro-3-cyanobenzeneacetic acidRefChem:521263112-665-54-CHLORO-3-CYANOPHENYLACETIC ACID2-(4-Chloro-3-cyanophenyl)acetic acidBenzeneacetic acid, 4-chloro-3-cyano-MFCD18392501SCHEMBL18554424SCHEMBL304881712-(4-Chloro-3-cyanophenyl)aceticacidAKOS027254447
Show more names
2-(4-chloro-3-cyano-phenyl)acetic acidAS-40429DB-195538F470842
Database identifiers
- CAS
1261733-93-0- PubChem CID
- 91882467
- EC Number
- 112-665-5
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 245
Physicochemical properties
- Boiling point
- 380.5 · 380.5±27.0 °C(Predicted)
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.95 · 3.95±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P333+P317, P337+P317, P362+P364, 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
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Suppliers
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Related reactions
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Compound notes
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