2-Cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
Basic information
- CAS
57711-73-6- Standard SMILES
CN(C)c1ccc(C=C(C#N)C(=O)O)cc1- InChIKey
CXZXLLVNQYUMAW-UHFFFAOYSA-N- Molecular formula
- C12H12N2O2
- Average molar mass
- 216.24 g/mol
- Monoisotopic mass
- 216.08987763
Names & identifiers
- Preferred name
- 2-Cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
- IUPAC
- 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
- English name
- 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acid
- Molecular formula
- C12H12N2O2
- Molecular weight
- 216.24
Names & synonyms
2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoic acidRefChem:4706132-cyano-3-(4-(dimethylamino)phenyl)prop-2-enoic acid966-119-32-Propenoic acid, 2-cyano-3-[4-(dimethylamino)phenyl]-57711-73-6SCHEMBL5950754DTXSID90327233CXZXLLVNQYUMAW-UHFFFAOYSA-NAKOS0343438512-cyano-3-(4-dimethylaminophenyl)-2-propenoic acid
Database identifiers
- CAS
57711-73-6- PubChem CID
- 367933
- DTXSID
DTXSID90327233- EC Number
- 966-119-3
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 330
Physicochemical properties
- Melting point
- 212 °C · 212 °C
- Boiling point
- 407.9 · 407.9±40.0 °C(Predicted)
- Density
- 1.251 · 1.251±0.06 g/cm3(Predicted)
- pka
- -99.34 · -99.34±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
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
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+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. 3 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Related reactions
1 records
Compound notes
Loading…