2-Cyano-3-(4-methylphenyl)prop-2-enoic acid
Basic information
- CAS
80540-68-7- Standard SMILES
Cc1ccc(C=C(C#N)C(=O)O)cc1- InChIKey
VSMAAVBAABUVMQ-UHFFFAOYSA-N- Molecular formula
- C11H9NO2
- Average molar mass
- 187.19 g/mol
- Monoisotopic mass
- 187.06332853
Names & identifiers
- Preferred name
- 2-Cyano-3-(4-methylphenyl)prop-2-enoic acid
- IUPAC
- 2-cyano-3-(4-methylphenyl)prop-2-enoic acid
Names & synonyms
2-cyano-3-(4-methylphenyl)prop-2-enoic acidRefChem:470619107-448-71424390-73-7(2Z)-2-cyano-3-(4-methylphenyl)acrylic acidSCHEMBL995610VSMAAVBAABUVMQ-UHFFFAOYSA-NAKOS0281148272-cyano-3-(p-tolyl)prop-2-enoic acidDB-045189
Database identifiers
- CAS
80540-68-7- PubChem CID
- 314012
- EC Number
- 107-448-7
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 290
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, 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%)
Related reactions
6 records
Compound notes
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