4-chloro-1-methoxy-2-nitrobenzene

• ChemBase ID: 89571
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: Clc1cc(c(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
• InChIKey: OSAYFGJUEOYRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methoxy-2-nitrobenzene
• IUPAC Traditional name: 4-chloro-1-methoxy-2-nitrobenzene
• Synonyms: 4-CHLORO-2-NITRO ANISOLE; 5-Chloro-2-methoxynitrobenzene; 4-Chloro-2-nitroanisole; 4-Chloro-2-nitro-1-methoxybenzene; 4-Methoxy-3-nitrochlorobenzene; 4-Chloro-2-nitroanisole; 4-氯-2-硝基苯甲醚

Database IDs

• CAS Number: 89-21-4
• EC Number: 201-887-9
• MDL Number: MFCD00024327
• PubChem SID: 162076446
• PubChem CID: 66631

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.3596034
• LogD (pH = 7.4): 2.3596034
• Log P: 2.3596034
• Molar Refractivity: 43.6465 cm^3
• Polarizability: 16.698153 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 97-100°C; 97-99°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 99+%

DETAILS

MP Biomedicals - 05222600

MP Biomedicals Rare Chemical collection