1-chloro-4-methoxy-2-nitrobenzene

• ChemBase ID: 69969
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: COc1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: HISHUMDTGXICEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methoxy-2-nitrobenzene
• IUPAC Traditional name: anisole, 4-chloro-3-nitro-
• Synonyms: 1-Chloro-4-methoxy-2-nitrobenzene; 4-Chloro-3-nitroanisole; 4-Chloro-3-nitroanisole; 4-Methoxy-2-nitrochlorobenzene; 1-氯-4-甲氧基-2-硝基苯; 4-氯-3-硝基苯甲醚

Database IDs

• CAS Number: 10298-80-3
• EC Number: 233-674-1
• MDL Number: MFCD00007077
• Beilstein Number: 640872
• PubChem SID: 162035694; 24847280
• PubChem CID: 25140

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: 16.724924 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43 °C(lit.); 41-45°C; 42-45°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: BZ8580000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: ClC6H3(NO2)OCH3

DETAILS

MP Biomedicals - 05206810

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 116289

Packaging
25, 100 g in glass bottle