4-chloro-2-methoxy-1-nitrobenzene

• ChemBase ID: 75550
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: Clc1cc(c(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
• InChIKey: ABEUJUYEUCCZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-1-nitrobenzene
• IUPAC Traditional name: 4-chloro-2-methoxy-1-nitrobenzene
• Synonyms: 5-Chloro-2-nitroanisole; 5-CHLORO-2-NITROANISOLE; 4-Chloro-2-methoxynitrobenzene; 5-Chloro-2-nitroanisole 98%; 5-氯-2-硝基苯甲醚

Database IDs

• CAS Number: 6627-53-8; 6227-53-8
• EC Number: 229-594-1
• MDL Number: MFCD00007288
• PubChem SID: 24892811; 162040468
• PubChem CID: 81110

CALCULATED PROPERTIES

• H Acceptors: 3
• 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: 16.707567 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72 °C(lit.); 70-72°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: ClC6H3(NO2)OCH3

DETAILS

MP Biomedicals - 05212754

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C58606

Packaging
10 g in glass bottle
25 g in poly bottle