2-bromoheptane

• ChemBase ID: 106888
• Molecular Formular: C7H15Br
• Molecular Mass: 179.098
• Monoisotopic Mass: 178.03571248
• SMILES: CCCCCC(C)Br
• Canonical SMILES: CCCCCC(Br)C
• InChI: InChI=1S/C7H15Br/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H3
• InChIKey: HLAUCEOFCOXKNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoheptane
• IUPAC Traditional name: 2-bromoheptane
• Synonyms: 2-BROMOHEPTANE; 1-Methylhexyl bromide; 2-Bromoheptane; 2-溴代庚烷; 2-溴庚烷

Database IDs

• CAS Number: 1974-04-5
• EC Number: 217-824-3
• MDL Number: MFCD00000164
• Beilstein Number: 1731556
• PubChem SID: 24857582; 162093354
• PubChem CID: 16090

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6511214
• LogD (pH = 7.4): 3.6511214
• Log P: 3.6511214
• Molar Refractivity: 41.7902 cm^3
• Polarizability: 16.274178 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 64-66 °C/21 mmHg(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 1.142 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 3

Product Information

• Grade: technical grade
• Linear Formula: CH3CH2CH2CH2CH2CHBrCH3

DETAILS

MP Biomedicals - 05201778

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 292389

Packaging
25, 100 g in glass bottle