1-bromo-3-cyclopropylbenzene

• ChemBase ID: 61946
• Molecular Formular: C9H9Br
• Molecular Mass: 197.07176
• Monoisotopic Mass: 195.98876229
• SMILES: c1(cc(ccc1)C1CC1)Br
• Canonical SMILES: Brc1cccc(c1)C1CC1
• InChI: InChI=1S/C9H9Br/c10-9-3-1-2-8(6-9)7-4-5-7/h1-3,6-7H,4-5H2
• InChIKey: BCBNVQYWODLZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-cyclopropylbenzene
• IUPAC Traditional name: 1-bromo-3-cyclopropylbenzene
• Synonyms: 1-Bromo-3-cyclopropylbenzene; 1-Bromo-3-cyclopropylbenzene; 3-Cyclopropylbromobenzene 97%

Database IDs

• CAS Number: 1798-85-2
• MDL Number: MFCD01070823
• PubChem SID: 162027685
• PubChem CID: 3282672

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5232816
• LogD (pH = 7.4): 3.5232816
• Log P: 3.5232816
• Molar Refractivity: 46.0694 cm^3
• Polarizability: 17.769487 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88°C/3mm
• Density: 1.389

Safety Information

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

Product Information

• Purity: 96%; 98%