1-bromo-4-chloro-2-methoxybenzene

• ChemBase ID: 61703
• Molecular Formular: C7H6BrClO
• Molecular Mass: 221.47894
• Monoisotopic Mass: 219.92905449
• SMILES: COc1c(ccc(c1)Cl)Br
• Canonical SMILES: COc1cc(Cl)ccc1Br
• InChI: InChI=1S/C7H6BrClO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,1H3
• InChIKey: CQGYLDZGJLVLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174913-09-8
• MDL Number: MFCD03790889
• PubChem SID: 162027444
• PubChem CID: 17984845

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: 17.636635 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false; 否

Product Information

• Purity: 98%; 98+%