1-bromo-2-methylbutane

• ChemBase ID: 112187
• Molecular Formular: C5H11Br
• Molecular Mass: 151.04484
• Monoisotopic Mass: 150.00441235
• SMILES: CCC(C)CBr
• Canonical SMILES: CCC(CBr)C
• InChI: InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3
• InChIKey: XKVLZBNEPALHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methylbutane
• IUPAC Traditional name: 1-bromo-2-methylbutane
• Synonyms: 1-BROMO-2-METHYLBUTANE; 2-Methylbutyl bromide; 1-Bromo-2-methylbutane; 1-溴-2-甲基丁烷

Database IDs

• CAS Number: 10422-35-2; 534-00-9
• EC Number: 227-768-1; 208-583-5
• MDL Number: MFCD00078662
• Beilstein Number: 1718815
• Merck Index: 14601
• PubChem SID: 162097209
• PubChem CID: 25254

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.710382
• LogD (pH = 7.4): 2.710382
• Log P: 2.710382
• Molar Refractivity: 32.641 cm^3
• Polarizability: 12.648187 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121-122°C
• Flash Point: 22°C(79°F)
• Density: 1.223
• Refractive Index: 1.4455

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; R:10
• Safety Statements: 26-37-60; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H224-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%, mixture of enantiomers, predominantly (S)-, stab.