1-bromo-4-methylpentane

• ChemBase ID: 146874
• Molecular Formular: C6H13Br
• Molecular Mass: 165.07142
• Monoisotopic Mass: 164.02006242
• SMILES: CC(C)CCCBr
• Canonical SMILES: BrCCCC(C)C
• InChI: InChI=1S/C6H13Br/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
• InChIKey: XZKFBZOAIGFZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methylpentane
• IUPAC Traditional name: pentane, 1-bromo-4-methyl-
• Synonyms: 1-Bromo-4-methylpentane; 1-溴-4-甲基戊烷

Database IDs

• CAS Number: 626-88-0
• EC Number: 210-968-8
• MDL Number: MFCD00013544
• PubChem SID: 162241066; 24872894
• PubChem CID: 69385

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0769968
• LogD (pH = 7.4): 3.0769968
• Log P: 3.0769968
• Molar Refractivity: 37.319 cm^3
• Polarizability: 14.456999 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146 °C(lit.)
• Flash Point: 23 °C; 73.4 °F
• Density: 1.134 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.446(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36-51/53
• Safety Statements: 26-61
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H319
• GHS Precautionary statements: 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 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CH(CH2)3Br

DETAILS

Sigma Aldrich - 494348

Packaging
5 g in glass bottle