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| CAS No.: | 23107-96-2 |
|---|---|
| Name: | 2-Benzoylbenzeneacetic acid |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C15H12 O3 |
| Molecular Weight: | 240.258 |
| Synonyms: | Aceticacid, (o-benzoylphenyl)- (7CI,8CI); 2-(Carboxymethyl)benzophenone;2-Benzoylphenylacetic acid; F 1211; RU 5045; o-Benzoylphenylacetic acid |
| Density: | 1.232g/cm3 |
| Melting Point: | 139 °C |
| Boiling Point: | 459.4°C at 760 mmHg |
| Flash Point: | 245.7°C |
| Safety: | Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 54.37000 |
| LogP: | 2.54470 |
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Chemistry
Molecule structure of (o-Benzoylphenyl)acetic acid (CAS NO.23107-96-2):
IUPAC Name: 2-(2-Benzoylphenyl)acetic acid
Molecular Weight: 240.25398 g/mol
Molecular Formula: C15H12O3
Density: 1.232 g/cm3
Boiling Point: 459.4 °C at 760 mmHg
Flash Point: 245.7 °C
Index of Refraction: 1.605
Molar Refractivity: 67.15 cm3
Molar Volume: 194.9 cm3
Polarizability: 26.62×10-24 cm3
Surface Tension: 52.6 dyne/cm
Enthalpy of Vaporization: 75.85 kJ/mol
Vapour Pressure: 3.11E-09 mmHg at 25 °C
XLogP3-AA: 2.7
H-Bond Donor: 1
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 240.078644
MonoIsotopic Mass: 240.078644
Topological Polar Surface Area: 54.4
Heavy Atom Count: 18
Complexity: 305
Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=C2CC(=O)O
InChI: InChI=1S/C15H12O3/c16-14(17)10-12-8-4-5-9-13(12)15(18)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
InChIKey of (o-Benzoylphenyl)acetic acid (CAS NO.23107-96-2): RWOPZYIDUDXHIB-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-mus LD50:2700 mg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 9 (1974),397. | ||
| 2. | ipr-mus LDLo:300 mg/kg | EJMCA5 European Journal of Medicinal Chemistry. Chimie Therapeutique. 11 (1976),7. |
Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
(o-Benzoylphenyl)acetic acid (CAS NO.23107-96-2) is also called 2-Benzoylbenzeneacetic acid ; 2-Benzoylphenylacetic acid ; 2-Bpaa ; 3-10-00-03313 (Beilstein Handbook Reference) ; Acide benzoyl-2 phenyl acetique ; Acide benzoyl-2 phenyl acetique [French] ; BRN 2374377 ; F 1211 ; RU 5045 ; Acetic acid, (o-benzoylphenyl)- (8CI) ; Acetic acid, 2-benzoylphenyl- ; Benzeneacetic acid, 2-benzoyl- (9CI) .