4-bromo-1-chloro-2-methoxybenzene

• ChemBase ID: 61705
• Molecular Formular: C7H6BrClO
• Molecular Mass: 221.47894
• Monoisotopic Mass: 219.92905449
• SMILES: COc1c(ccc(c1)Br)Cl
• Canonical SMILES: COc1cc(Br)ccc1Cl
• InChI: InChI=1S/C7H6BrClO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3
• InChIKey: UAMVKOTWSHJOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-chloro-2-methoxybenzene
• IUPAC Traditional name: 4-bromo-1-chloro-2-methoxybenzene
• Synonyms: 5-Bromo-2-chloroanisol; 5-Bromo-2-chloroanisole; 5-Bromo-2-chloroanisole; 4-Bromo-1-chloro-2-methoxybenzene; 4-bromo-1-chloro-2-methoxybenzene; 5-溴-2-氯苯甲醚

Database IDs

• CAS Number: 16817-43-9
• MDL Number: MFCD00078659
• PubChem SID: 162027446; 24873584
• PubChem CID: 2769567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.188372
• LogD (pH = 7.4): 3.188372
• Log P: 3.188372
• Molar Refractivity: 44.9488 cm^3
• Polarizability: 17.645617 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-28 °C(lit.); 27-28°C
• Boiling Point: 240-245 °C/748 mmHg(lit.); 240-245°C
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.631; 1.631 g/mL at 25 °C(lit.)
• Refractive Index: 1.587; n20/D 1.587(lit.)
• Hydrophobicity(logP): 3.56

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H3(Cl)OCH3

DETAILS

Sigma Aldrich - 516767

Packaging
5 g in glass bottle