CAS 1889-71-0 4'-Chloro-2-phenylacetophenone (HCID 233840)

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Basic information

CAS: 1889-71-0
Standard SMILES: O=C(Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: DXVALSKCLLBZEB-UHFFFAOYSA-N
Molecular formula: C14H11ClO
Average molar mass: 230.69 g/mol
Monoisotopic mass: 230.0498427

Names & identifiers

Preferred name: 4'-Chloro-2-phenylacetophenone
IUPAC: 1-(4-chlorophenyl)-2-phenylethanone
English name: 4'-Chloro-2-phenylacetophenone
Molecular formula: C14H11ClO
Molecular weight: 230.69

Names & synonyms

4'-Chloro-2-phenylacetophenoneRefChem:506048606-161-9Benzyl 4-chlorophenyl ketone1889-71-01-(4-chlorophenyl)-2-phenylethanone4-Chlorodeoxybenzoin1-(4-chlorophenyl)-2-phenylethan-1-oneMFCD00016342Ethanone, 1-(4-chlorophenyl)-2-phenyl-4/'-Chloro-2-phenylacetophenone1-(4-chlorophenyl)-2-phenyl-ethanone

Show more names

CHLORODEOXYBENZOINCHLOROPHENYL KETONE4-ChlorodeoxybenzoineDEOXY-4-CHLOROBENZOIN4-CHLOROPHENYLBENZYL KETONE-Chloro-2-phenylacetophenone

4-CHLORODESOXY BENZOINNSC99455Benzyl4-chlorophenylketonebenzyl p-chlorophenyl ketonebenzyl(p-chlorophenyl)ketone4-chlorophenyl benzyl ketoneNCIOpen2_006717MLS000851416

Database identifiers

CAS: 1889-71-0
PubChem CID: 233840
DTXSID: DTXSID10283680
ChEMBL: CHEMBL1428298
EC Number: 606-161-9
Nikkaji: J469.936J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 103 · 103-107 °C(lit.)
Boiling point: 187 °C/8mmHg · 187°C/8mmHg(lit.)
Density: 1.191 · 1.191±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Orange to Green
BRN: 976443 · 976443
InChI: InChI=1S/C14H11ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey: DXVALSKCLLBZEB-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(Cl)C=C1)CC1=CC=CC=C1
CAS DataBase Reference: 1889 · 1889-71-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Danger

H317 (95.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (95.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 43 reports by companies.；There are 3 notifications provided by 42 of 43 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.