1-bromo-2,2-dimethylpropane

• ChemBase ID: 147116
• Molecular Formular: C5H11Br
• Molecular Mass: 151.04484
• Monoisotopic Mass: 150.00441235
• SMILES: CC(C)(C)CBr
• Canonical SMILES: BrCC(C)(C)C
• InChI: InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3
• InChIKey: CQWYAXCOVZKLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2,2-dimethylpropane
• IUPAC Traditional name: propane, 1-bromo-2,2-dimethyl-
• Synonyms: Neopentyl bromide; 1-Bromo-2,2-dimethylpropane; 1-Bromo-2,2-dimethylpropane; Neopentyl bromide; 新戊基溴; 1-溴-2,2-二甲基丙烷; 溴化新戊烷

Database IDs

• CAS Number: 630-17-1
• EC Number: 211-132-5
• MDL Number: MFCD00000209
• Beilstein Number: 1730989
• PubChem SID: 24855020; 162241307; 24850267
• PubChem CID: 12415

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.643814
• LogD (pH = 7.4): 2.643814
• Log P: 2.643814
• Molar Refractivity: 32.4381 cm^3
• Polarizability: 12.648314 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106°C; 105-106 °C/767 mmHg(lit.)
• Flash Point: 44.6 °F; 6°C(42°F); 7 °C
• Density: 1.195; 1.199 g/mL at 25 °C(lit.)
• Refractive Index: 1.4360; n20/D 1.436; n20/D 1.436(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38
• Safety Statements: 26; 26-37
• 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 1993 3/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: (CH3)3CCH2Br

DETAILS

Sigma Aldrich - 249890

Packaging
5, 25 g in ampule