1-(3-bromopropoxy)-4-chlorobenzene

• ChemBase ID: 18230
• Molecular Formular: C9H10BrClO
• Molecular Mass: 249.5321
• Monoisotopic Mass: 247.96035462
• SMILES: c1(Cl)ccc(cc1)OCCCBr
• Canonical SMILES: BrCCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10BrClO/c10-6-1-7-12-9-4-2-8(11)3-5-9/h2-5H,1,6-7H2
• InChIKey: QVEAVDHTWIVBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromopropoxy)-4-chlorobenzene
• IUPAC Traditional name: 1-(3-bromopropoxy)-4-chlorobenzene
• Synonyms: 1-(3-Bromo-propoxy)-4-chloro-benzene; 1-(3-bromopropoxy)-4-chlorobenzene

Database IDs

• CAS Number: 27983-04-6
• MDL Number: MFCD00596632
• PubChem SID: 160981537
• PubChem CID: 223534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.329564
• LogD (pH = 7.4): 3.329564
• Log P: 3.329564
• Molar Refractivity: 54.5182 cm^3
• Polarizability: 21.142885 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 3.975

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%