4-Styrylbenzoic acid
Basic information
- CAS
13041-75-3- Standard SMILES
O=C(O)c1ccc(/C=C/c2ccccc2)cc1- InChIKey
IAGXTPCOGVFRSQ-VOTSOKGWSA-N- Molecular formula
- C15H12O2
- Average molar mass
- 224.25 g/mol
- Monoisotopic mass
- 224.08372962
Names & identifiers
- Preferred name
- 4-Styrylbenzoic acid
- IUPAC
- 4-[(E)-2-phenylethenyl]benzoic acid
- English name
- RARECHEM AL BE 0219
- Molecular formula
- C15H12O2
- Molecular weight
- 224.26
Names & synonyms
4-Styrylbenzoic acid7329-77-34-[(E)-2-phenylethenyl]benzoic acid13041-75-3Benzoic acid, 4-[(1E)-2-phenylethenyl]-4-Stilbenecarboxylic acidBenzoic acid, 4-(2-phenylethenyl)-MFCD00157031(E)-4-styrylbenzoic acidCHEMBL12601(E)-4-stilbenecarboxylic acidSCHEMBL1927729
Show more names
RARECHEM AL BE 02194-Stilbenecarboxylic acid 97%4-(2-Phenylethenyl)benzoic acid
4-Stilbenecarboxylic acid, 97%IAGXTPCOGVFRSQ-VOTSOKGWSA-NAKOS005158050AKOS037645666AS-62051
Database identifiers
- CAS
13041-75-3、7329-77-3- PubChem CID
- 6288029
- ChEMBL
CHEMBL12601- EC Number
- 160-803-8、694-578-7
- Nikkaji
- J1.429.142C、J767.128H
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Melting point
- 248 · 248-253 °C
- Boiling point
- 403.996 · 403.996±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.211 · 1.211±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.272 · 4.272±0.10(predicted)
- form
- solid
- InChI
- 1S/C15H12O2/c16-15(17)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,(H,16,17)/b7-6+
- InChIKey
- IAGXTPCOGVFRSQ-VOTSOKGWSA-N
- SMILES
- OC(=O)c1ccc(\C=C\c2ccccc2)cc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
- 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]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 22-36-52
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Related reactions
2 records
Compound notes
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