2-Cyanophenylacetic acid
Basic information
- CAS
18698-99-2- Standard SMILES
N#Cc1ccccc1CC(=O)O- InChIKey
QLHZKPQKYARBGT-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.04767847
Names & identifiers
- Preferred name
- 2-Cyanophenylacetic acid
- IUPAC
- 2-(2-cyanophenyl)acetic acid
- English name
- (2-CYANOPHENYL)ACETIC ACID
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
2-(2-cyanophenyl)acetic acid18698-99-2(2-Cyanophenyl)acetic acid2-cyanophenylacetic acid2-Cyanobenzeneacetic acidBenzeneacetic acid, 2-cyano-JV82PCF67HEINECS 242-510-8DTXSID30171959RefChem:470756DTXCID9094450242-510-8
Show more names
2-(2-cyanophenyl)aceticaci(o-Cyanophenyl)acetic acid
MFCD01646238BENZENEACETIC ACID,2-CYANO-(2-Cyano-phenyl)-acetic acid(2-Cyano-phenyl)-aceticacidUNII-JV82PCF67H2-(2-cyanophenyl)aceticacidAC-907/34120043SCHEMBL3974171
Database identifiers
- CAS
18698-99-2- PubChem CID
- 87755
- DTXSID
DTXSID30171959- UNII
- JV82PCF67H
- EC Number
- 242-510-8
- Nikkaji
- J222.275B
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 216
Physicochemical properties
- Melting point
- 122 · 122-123℃
- Boiling point
- 334 ℃ · 334℃
- Density
- 1.26 · 1.26
- Flash point
- 156 ℃ · 156℃
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 3.99 · 3.99±0.10(Predicted)
- Appearance
- Light brown to gray Solid
- InChI
- InChI=1S/C9H7NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5H2,(H,11,12)
- InChIKey
- QLHZKPQKYARBGT-UHFFFAOYSA-N
- SMILES
- C1(CC(O)=O)=CC=CC=C1C#N
- FDA UNII
- 82 PCF67H · JV82PCF67H
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Codes
- Xn
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, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2926907090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
Uses2-(2-Cyanophenyl)acetic Acid is used in preparation of tricyclic compounds as ERK inhibitors for treating cancers and autoimmune diseases.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
1 records
Compound notes
Loading…