(bromomethyl)cyclobutane

• ChemBase ID: 151532
• Molecular Formular: C5H9Br
• Molecular Mass: 149.02896
• Monoisotopic Mass: 147.98876229
• SMILES: C1CC(C1)CBr
• Canonical SMILES: BrCC1CCC1
• InChI: InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2
• InChIKey: FLHFTXCMKFVKRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (bromomethyl)cyclobutane
• IUPAC Traditional name: (bromomethyl)cyclobutane
• Synonyms: (bromomethyl)cyclobutane; Cyclobutylmethyl bromide; (Bromomethyl)cyclobutane; 环丁基甲基溴; (溴甲基)环丁烷

Database IDs

• CAS Number: 17247-58-4
• MDL Number: MFCD00040960
• PubChem SID: 24867336; 162245685
• PubChem CID: 2734658

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.246656
• LogD (pH = 7.4): 2.246656
• Log P: 2.246656
• Molar Refractivity: 30.8388 cm^3
• Polarizability: 11.958885 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-124 °C(lit.)
• Flash Point: 36 °C; 96.8 °F
• Density: 1.326 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.48(lit.)
• Hydrophobicity(logP): 2.608

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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: 95%; 97%
• Linear Formula: C4H7CH2Br

DETAILS

Sigma Aldrich - 441171

Application
Used in the synthesis of 10-ketomorphinan analogs and study of their binding to three opioid receptors.1
Packaging
5, 25 mL in glass bottle