bromocyclobutane

• ChemBase ID: 137711
• Molecular Formular: C4H7Br
• Molecular Mass: 135.00238
• Monoisotopic Mass: 133.97311222
• SMILES: C1CC(C1)Br
• Canonical SMILES: BrC1CCC1
• InChI: InChI=1S/C4H7Br/c5-4-2-1-3-4/h4H,1-3H2
• InChIKey: KXVUSQIDCZRUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromocyclobutane
• IUPAC Traditional name: bromocyclobutane
• Synonyms: Cyclobutyl bromide; Bromocyclobutane; Cyclobutyl bromide; bromocyclobutane; 环丁基溴; 溴代环丁烷

Database IDs

• CAS Number: 4399-47-7
• EC Number: 224-530-9
• MDL Number: MFCD00001317
• Beilstein Number: 1900415
• PubChem SID: 162231973; 24850225; 24853604
• PubChem CID: 78110

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9316432
• LogD (pH = 7.4): 1.9316432
• Log P: 1.9316432
• Molar Refractivity: 26.108 cm^3
• Polarizability: 10.168615 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-108°C; 108 °C(lit.)
• Flash Point: 22 °C; 22°C(71°F); 71.6 °F
• Density: 1.431; 1.434 g/mL at 25 °C(lit.)
• Refractive Index: 1.4795; n20/D 1.479; n20/D 1.479(lit.)
• Hydrophobicity(logP): 2.209

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 2

Product Information

• Purity: ≥95.0% (GC); 95%; 96%
• Grade: purum
• Empirical Formula (Hill Notation): C4H7Br

DETAILS

Sigma Aldrich - 226998

Application
Building block used in medicinal chemistry synthesis.1
Packaging
1, 5 g in ampule