(bromomethylidene)cyclohexane

• ChemBase ID: 142177
• Molecular Formular: C7H11Br
• Molecular Mass: 175.06624
• Monoisotopic Mass: 174.00441235
• SMILES: C1CCC(=CBr)CC1
• Canonical SMILES: BrC=C1CCCCC1
• InChI: InChI=1S/C7H11Br/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
• InChIKey: OVYGOCFMWWWMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (bromomethylidene)cyclohexane
• IUPAC Traditional name: (bromomethylidene)cyclohexane
• Synonyms: Bromomethylenecyclohexane; 溴亚甲基环己烷

Database IDs

• CAS Number: 1121-49-9
• MDL Number: MFCD06411339
• PubChem SID: 24883320; 162236407
• PubChem CID: 565381

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0886908
• LogD (pH = 7.4): 3.0886908
• Log P: 3.0886908
• Molar Refractivity: 39.5517 cm^3
• Polarizability: 15.334448 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-80 °C/15 mmHg(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.326 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5172(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H11Br

DETAILS

Sigma Aldrich - 644161

Packaging
1, 5 g in glass bottle