Basic information
- CAS
17812-07-6- Standard SMILES
O=C(O)/C=C/C(=O)c1ccccc1- InChIKey
PLPDHGOODMBBGN-VOTSOKGWSA-N- Molecular formula
- C10H8O3
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.04734412
Overview
structure in first source
Names & identifiers
- Preferred name
- Benzoylacrylic acid
- IUPAC
- (E)-4-oxo-4-phenylbut-2-enoic acid
- English name
- trans-3-Benzoylacrylic acid
- Molecular formula
- C10H8O3
- Molecular weight
- 176.17
Names & synonyms
Benzoylacrylic acidRefChem:4979453-Benzoylacrylic acid583-06-2(E)-4-oxo-4-phenylbut-2-enoic acid17812-07-64-Oxo-4-phenyl-2-butenoic acid4-oxo-4-phenylbut-2-enoic acid(2E)-4-oxo-4-phenylbut-2-enoic acidAcrylic acid, 3-benzoyl-2-Butenoic acid, 4-oxo-4-phenyl-MFCD00014015
Show more names
AURORA 23287AKOS BBS-00002157TIMTEC-BB SBB007952BENZOYL ACRYLIC ACIDOTAVA-BB BB7110952594BETA-BENZOYL ACRYLIC ACIDTRANS-3-BENZOYLACETICACID(E)-3-Benzoylacrylic acidTRANS-BENZOYLACRYLIC ACID
Crotonic acid, 4-oxo-4-phenyl-trans-3-Benzoylacrylic acid2-butenoic acid, 4-oxo-4-phenyl-, (2E)-(2E)-4-Oxo-4-phenyl-2-butenoic acidNSC 143.beta.-Benzoylacrylic acid(E)-4-oxo-4-phenyl-2-butenoic acid(E)-4-oxo-4-phenyl-but-2-enoic acid
Database identifiers
- CAS
17812-07-6、583-06-2
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 224
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
LogP1.53
Physical DescriptionYellow odorless crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 94 · 94-97 °C(lit.)
- Boiling point
- 333.9 · 333.9±34.0 °C(Predicted)
- Density
- 1.238 · 1.238
- storage temp.
- Store at room temperature
- pka
- 3.43 · 3.43±0.10(Predicted)
- Appearance
- Off-white to yellow Solid
- 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
GHS classification
GHS Classification
Danger
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H301 (80%): Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Hazards SummaryA skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]
Hazard Classes and Categories
Acute Tox. 3 (97.5%)
Acute Tox. 4 (20%)
Safety data
- wgk
- 3
- rtecs
- EM9259050
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Butenoic acid, 4-oxo-4-phenyl-: INACTIVE
Upstream & downstream products
Downstream products
Suppliers33 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
烟台正信新材料科技有限公司
Related reactions
4 records
Compound notes
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