4-Benzyloxy-3-chloronitrobenzene

HCID 308509

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Basic information

CAS: 50508-54-8
Standard SMILES: O=[N+]([O-])c1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: KCGQYXJMQHAREQ-UHFFFAOYSA-N
Molecular formula: C13H10ClNO3
Average molar mass: 263.67 g/mol
Monoisotopic mass: 263.03492086

Names & identifiers

Preferred name: 4-Benzyloxy-3-chloronitrobenzene
IUPAC: 2-chloro-4-nitro-1-phenylmethoxybenzene
English name: 4-BENZYLOXY-3-CHLORO NITROBENZENE 97
Molecular formula: C13H10ClNO3
Molecular weight: 263.68

Names & synonyms

4-Benzyloxy-3-chloronitrobenzene50508-54-81-(benzyloxy)-2-chloro-4-nitrobenzene2-chloro-4-nitro-1-phenylmethoxybenzeneMFCD001799144-Benzyloxy-3-chloro-nitrobenzeneNSC2103201-benzyloxy-2-chloro-4-nitro-benzeneMaybridge1_002017SCHEMBL2191697CHEMBL4588765SCHEMBL29433280

Show more names

4-benzyloxy-3-chloronitrobenzne4-BENZYLOXY-3-CHLORO NITROBENZENE 972-chloro-4-nitro-1-(phenylmethoxy)BenzeneBenzene, 2-chloro-4-nitro-1-(phenylmethoxy)-

HMS547D15DTXSID80308874KCGQYXJMQHAREQ-UHFFFAOYSA-N1-Benzyloxy-2-chloro-4-nitrobenzeneAKOS008351789AKOS015889255AC-8452NSC-210320

Database identifiers

CAS: 50508-54-8
PubChem CID: 308509
DTXSID: DTXSID80308874
ChEMBL: CHEMBL4588765
Nikkaji: J2.601.655J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 276

Physicochemical properties

Melting point: 115 · 115-119 °C(lit.)
InChI: 1S/C13H10ClNO3/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKey: KCGQYXJMQHAREQ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(OCc2ccccc2)c(Cl)c1
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
Storage Class: 13 · 13 - Non Combustible Solids