3-Chlorobenzophenone

HCID 66098CAS 1016-78-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(c1ccccc1)c1cccc(Cl)c1
InChIKey: CPLWKNRPZVNELG-UHFFFAOYSA-N
Molecular formula: C13H9ClO
Average molar mass: 216.66 g/mol
Monoisotopic mass: 216.03419259

Names & identifiers

Preferred name: 3-Chlorobenzophenone
IUPAC: (3-chlorophenyl)-phenylmethanone
English name: 3-Chlorobenzophenone
Molecular formula: C13H9ClO
Molecular weight: 216.66

Names & synonyms

3-Chlorobenzophenone1016-78-0EINECS 213-809-0Methanone, (3-chlorophenyl)pheny-NSC 5456RefChem:500464213-809-0(3-Chlorophenyl)(phenyl)methanoneMethanone, (3-chlorophenyl)phenyl-(3-chlorophenyl)-phenylmethanoneBenzophenone, 3-chloro-m-Chlorobenzophenone

Show more names

3-chlroobenzophenoneCetirizine Impurity SLABOTEST-BB LT00159867Cloperastine Impurity 23-Chlorobenzophenone >3-CHLOROBENZOPHENONE 97%

MFCD00009816NSC5456Cetirizine Impurity 19NSC-54563-chlorophenyl phenyl ketoneDTXSID70906388SY040609SR-01000636354-1

Database identifiers

CAS: 1016-78-0
PubChem CID: 66098
DTXSID: DTXSID70906388
UNII: 8C4FG3W6RF
EC Number: 213-809-0
Nikkaji: J120.265K

Properties

Computed structural properties

XLogP: 4.2
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: 221

Physicochemical properties

Melting point: 85 · 85-87 °C(lit.)
Boiling point: 332 °C · 332°C(lit.)
Density: 1.1459 · 1.1459 (rough estimate)
refractive index: 1.526 · 1.5260 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Almost white
BRN: 1869822 · 1869822
InChI: InChI=1S/C13H9ClO/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9H
InChIKey: CPLWKNRPZVNELG-UHFFFAOYSA-N
SMILES: C(C1=CC=CC(Cl)=C1)(C1=CC=CC=C1)=O
CAS DataBase Reference: 1016 · 1016-78-0(CAS DataBase Reference)
NIST Chemistry Reference: Methanone, (3-chlorophenyl)phenyl-(1016-78-0)
EPA Substance Registry System: 3 · 3-Chlorobenzophenone (1016-78-0)
UNSPSC Code: 12352115 · 12352115
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 320 · H320-H226
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P403+P235
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-37/39-36/37/39-22-36
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2914 · 2914 79 00
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 2914 79 00
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-37/39-36/37/39-22-36
Storage Class: 11 - Combustible Solids
Hazard statements: H320-H226
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P403+P235