1-bromo-2-methylpropane

• ChemBase ID: 108543
• Molecular Formular: C4H9Br
• Molecular Mass: 137.01826
• Monoisotopic Mass: 135.98876229
• SMILES: CC(C)CBr
• Canonical SMILES: BrCC(C)C
• InChI: InChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3
• InChIKey: HLVFKOKELQSXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-methylpropane
• IUPAC Traditional name: isobutyl bromide
• Synonyms: Isobutyl bromide; 1-Bromo-2-methylpropane; 1-BROMO-2-METHYLPROPANE; 异丁基溴; 1-溴-2-甲基丙烷

Database IDs

• CAS Number: 78-77-3
• EC Number: 201-141-2
• MDL Number: MFCD00000217
• Beilstein Number: 1730915
• Merck Index: 145135
• PubChem SID: 24881096; 162095502; 24849620
• PubChem CID: 6555

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.265813
• LogD (pH = 7.4): 2.265813
• Log P: 2.265813
• Molar Refractivity: 28.04 cm^3
• Polarizability: 10.848202 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water. Miscible with alcohol, ether
• Melting Point: -118°C
• Boiling Point: 90-92 °C(lit.); 90-92°C
• Flash Point: 18 °C; 18°C(64°F); 64.4 °F
• Density: 1.255; 1.26 g/mL at 20 °C(lit.)
• Refractive Index: 1.4350; n20/D 1.435(lit.); n20/D 1.436

Safety Information

• RTECS: TX4140000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2342; UN2342
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-37
• Safety Statements: 16-23; 26; 7-26-33-37-43
• TSCA Listed: 是
• 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 2342 3/PG 2

Product Information

• Purity: ≥97.0% (GC); 98+%; 99%
• Grade: purum
• Linear Formula: (CH3)2CHCH2Br

DETAILS

MP Biomedicals - 05207759

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 156582

Packaging
100, 500 g in glass bottle