1-bromo-4-chloro-2-nitrobenzene

• ChemBase ID: 84760
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: [N+](=O)(c1cc(ccc1Br)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C6H3BrClNO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
• InChIKey: UKTIMFAJRPSNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-2-nitrobenzene
• IUPAC Traditional name: 1-bromo-4-chloro-2-nitrobenzene
• Synonyms: 1-Bromo-4-chloro-2-nitrobenzene; 1-bromo-4-chloro-2-nitrobenzene; 2-Bromo-5-chloronitrobenzene; 2-Bromo-5-chloronitrobenzene; 1-溴-4-氯-2-硝基苯

Database IDs

• CAS Number: 41513-04-6
• EC Number: 255-421-4
• MDL Number: MFCD00024320
• Beilstein Number: 1950424
• PubChem SID: 24849291; 162071876
• PubChem CID: 2794904

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.2860272
• Log P: 3.2860272
• Molar Refractivity: 44.8061 cm^3
• Polarizability: 17.199963 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2860272

PROPERTIES

Physical Property

• Melting Point: 67-70 °C(lit.); 67-72°C; 68-72°C; 69 - 70°C
• Density: 2.048; 2.048 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 3.261

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(Cl)NO2

DETAILS

Sigma Aldrich - 153184

Packaging
25, 100 g in glass bottle