4-Chloro-3-nitrobenzophenone

HCID 41743CAS 56107-02-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(c1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: YBDBYPQFIMSFJW-UHFFFAOYSA-N
Molecular formula: C13H8ClNO3
Average molar mass: 261.66 g/mol
Monoisotopic mass: 261.0192708

Names & identifiers

Preferred name: 4-Chloro-3-nitrobenzophenone
IUPAC: (4-chloro-3-nitrophenyl)-phenylmethanone
English name: 4-Chloro-3-nitrobenzophenone
Molecular formula: C13H8ClNO3
Molecular weight: 261.66

Names & synonyms

4-Chloro-3-nitrobenzophenoneBENZOPHENONE, 4-CHLORO-3-NITRO-EINECS 259-995-7BRN 2587417NSC 102519DTXSID702046544-07-00-01383 (Beilstein Handbook Reference)Methanone, (4-chloro-3-nitrophenyl)(phenyl)RefChem:98446DTXCID00127145259-995-7YBDBYPQFIMSFJW-UHFFFAOYSA-N

Show more names

3-Nitro-4-chloroLABOTEST-BB LT001598024-chloro-3-nitro-benzophenon3-NITRO-4-CHLORO BENZOPHENONE4-CHLOR-3-NITROBENZOPHENON 99%3-NITRO-4-CHLORO DIPHENYL KETONE4-Chloro-3-nitrobenzophenone,99%4-Chloro-3-nitrobenzophenone >

56107-02-9Methanone, (4-chloro-3-nitrophenyl)phenyl-(4-Chloro-3-nitrophenyl)(phenyl)methanone(4-chloro-3-nitrophenyl)-phenylmethanoneMFCD00007081NSC102519UNII-9ZX6URA78LNSC-102519

Database identifiers

CAS: 56107-02-9
PubChem CID: 41743
DTXSID: DTXSID70204654
ChEMBL: CHEMBL53270
UNII: 9ZX6URA78L
EC Number: 259-995-7
Nikkaji: J87.885E

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 323

Physicochemical properties

Melting point: 101 · 101-107 °C
Boiling point: 235 °C · 235 °C (13 mmHg)
Density: 1.3227 · 1.3227 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
Flash point: 233 · 233-235°C/12mm
storage temp.: 2 · 2-8°C
solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
form: Solid
color: Off-White to Pale Yellow
λmax: 260 nm · 260nm(lit.)
InChI: InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H
InChIKey: YBDBYPQFIMSFJW-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Cl)C([N+]([O-])=O)=C1)(C1=CC=CC=C1)=O
CAS DataBase Reference: 56107 · 56107-02-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 ZX6URA78L · 9ZX6URA78L
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 20 · 20/21
Safety Statements: 45 · 45-36/37/39-26-22
RTECS: 425000 · DJ0425000
HS Code: 2914.79 · 2914.79.4000

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.