CAS 3112-01-4 1-((1,1'-Biphenyl)-3-yl)ethan-1-one (HCID 258568)

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Basic information

CAS: 3112-01-4
Standard SMILES: CC(=O)c1cccc(-c2ccccc2)c1
InChIKey: HUHQPWCDGRZWMH-UHFFFAOYSA-N
Molecular formula: C14H12O
Average molar mass: 196.24 g/mol
Monoisotopic mass: 196.088815

Names & identifiers

Preferred name: 1-((1,1'-Biphenyl)-3-yl)ethan-1-one
IUPAC: 1-(3-phenylphenyl)ethanone
English name: 3-Acetylbiphenyl
Molecular formula: C14H12O
Molecular weight: 196.24

Names & synonyms

1-{[1,1'-biphenyl]-3-yl}ethan-1-oneDTXSID509532191-([1,1'-Biphenyl]-3-yl)ethan-1-one1-((1,1'-Biphenyl)-3-yl)ethan-1-oneRefChem:1053617DTXCID9013812763-ACETYLBIPHENYL3112-01-41-([1,1'-BIPHENYL]-3-YL)ETHANONE3-phenylbenzoylmethide1-(3-phenylphenyl)ethanone1-Biphenyl-3-yl-ethanone

Show more names

3-PHENYLACETOPHENONE1-(3-Biphenylyl)ethanoneEthanone, 1-[1,1'-biphenyl]-3-yl1-([1,1'-biphenyl]-3-yl)ethylone1-([1,1'-Biphenyl]-3-yl)ethanone - [B92443]

1-(biphenyl-3-yl)ethanoneEthanone, 1-[1,1'-biphenyl]-3-yl-MFCD000482203-phenylbenzoyl methide3-Acetylbiphenyl, AldrichCPR1-(1,1'-biphenyl-3-yl)ethanoneAB91457AS-10738

Database identifiers

CAS: 3112-01-4
PubChem CID: 258568
DTXSID: DTXSID50953219
EC Number: 889-804-8
Nikkaji: J80.639K

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 215

Physicochemical properties

Melting point: 36 °C · 36 °C
Boiling point: 137 · 137-138 °C(Press: 1 Torr)
Density: 1.053 · 1.053±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: liquid
color: White to light yellow
InChI: InChI=1S/C14H12O/c1-11(15)13-8-5-9-14(10-13)12-6-3-2-4-7-12/h2-10H,1H3
InChIKey: HUHQPWCDGRZWMH-UHFFFAOYSA-N
SMILES: C(=O)(C1C=CC=C(C2=CC=CC=C2)C=1)C
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
WGK Germany: 3 · WGK 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 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. 4 (50%)

Safety data

wgk: WGK 3
hs_code: 2914390090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313