(2S)-1-bromo-2-methylbutane

• ChemBase ID: 146137
• Molecular Formular: C5H11Br
• Molecular Mass: 151.04484
• Monoisotopic Mass: 150.00441235
• SMILES: CC[C@H](C)CBr
• Canonical SMILES: CC[C@@H](CBr)C
• InChI: InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/t5-/m0/s1
• InChIKey: XKVLZBNEPALHIO-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-bromo-2-methylbutane
• IUPAC Traditional name: (2S)-1-bromo-2-methylbutane
• Synonyms: (S)-(+)-1-Bromo-2-methylbutane; (S)-(+)-2-Methylbutyl bromide; (S)-(+)-2-甲基溴丁烷; (S)-(+)-1-溴-2-甲基丁烷

Database IDs

• CAS Number: 534-00-9
• EC Number: 208-583-5
• MDL Number: MFCD00078662
• Beilstein Number: 1718815
• PubChem SID: 24855028; 162240336
• PubChem CID: 5464167

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(lit.)
• Flash Point: 22 °C; 71.6 °F
• Density: 1.223 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.445(lit.)
• Optical Rotation: [α]21/D +4.5°, c = 5 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: 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: 99%
• Linear Formula: C2H5CH(CH3)CH2Br

DETAILS

Sigma Aldrich - 250023

Packaging
1, 5 g in ampule
Application
For the synthesis of chiral nematic liquid crystals1 and optically active Grignard reagents.2,3