1-(bromomethyl)-4-methylidenecyclohexane

• ChemBase ID: 51785
• Molecular Formular: C8H13Br
• Molecular Mass: 189.09282
• Monoisotopic Mass: 188.02006242
• SMILES: C1(=C)CCC(CC1)CBr
• Canonical SMILES: BrCC1CCC(=C)CC1
• InChI: InChI=1S/C8H13Br/c1-7-2-4-8(6-9)5-3-7/h8H,1-6H2
• InChIKey: HNICCJHRSDHCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-methylidenecyclohexane
• IUPAC Traditional name: 1-(bromomethyl)-4-methylidenecyclohexane
• Synonyms: 1-(Bromomethyl)-4-methylidenecyclohexane

Database IDs

• CAS Number: 76825-09-7
• MDL Number: MFCD16710272
• PubChem SID: 162056548
• PubChem CID: 10375232

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0751667
• LogD (pH = 7.4): 3.0751667
• Log P: 3.0751667
• Molar Refractivity: 44.3669 cm^3
• Polarizability: 17.136799 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%