1-(bromomethyl)-2-chloro-4-methoxybenzene

• ChemBase ID: 18849
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1(c(cc(cc1)OC)Cl)CBr
• Canonical SMILES: COc1ccc(c(c1)Cl)CBr
• InChI: InChI=1S/C8H8BrClO/c1-11-7-3-2-6(5-9)8(10)4-7/h2-4H,5H2,1H3
• InChIKey: UIOYCWAQKOLSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-chloro-4-methoxybenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-chloro-4-methoxybenzene
• Synonyms: 1-Bromomethyl-2-chloro-4-methoxybenzene; 1-Bromomethyl-2-chloro-4-methoxy-benzene

Database IDs

• CAS Number: 54788-17-9
• MDL Number: MFCD08445696
• PubChem SID: 160982156
• PubChem CID: 22327428

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1923566
• LogD (pH = 7.4): 3.1923566
• Log P: 3.1923566
• Molar Refractivity: 50.1764 cm^3
• Polarizability: 19.34547 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%