1-bromoheptane

• ChemBase ID: 79140
• Molecular Formular: C7H15Br
• Molecular Mass: 179.098
• Monoisotopic Mass: 178.03571248
• SMILES: BrCCCCCCC
• Canonical SMILES: CCCCCCCBr
• InChI: InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3
• InChIKey: LSXKDWGTSHCFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromoheptane
• IUPAC Traditional name: 1-bromoheptane
• Synonyms: Heptyl bromide; 1-Bromoheptane; 1-Bromoheptane; n-HEPTYL BROMIDE; n-Heptyl bromide; 1-溴代庚烷; 1-溴庚烷

Database IDs

• CAS Number: 629-04-9
• EC Number: 211-068-8
• MDL Number: MFCD00000273
• Beilstein Number: 1697160
• PubChem SID: 24891819; 162043903; 24850396
• PubChem CID: 12369

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.679115
• LogD (pH = 7.4): 3.679115
• Log P: 3.679115
• Molar Refractivity: 41.9724 cm^3
• Polarizability: 16.272566 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -58 °C(lit.); -58°C
• Boiling Point: 179-180°C; 180 °C(lit.)
• Flash Point: 140 °F; 60 °C; 60°C(140°F)
• Density: 1.139; 1.14 g/mL at 25 °C(lit.)
• Refractive Index: 1.4499; n20/D 1.4499(lit.); n20/D 1.451
• Vapor Density: 6.18 (vs air)

Safety Information

• Storage Warning: Irritant/Flammable
• RTECS: MI8100000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 20-36/37/38; R:36/37/38
• Safety Statements: 26-36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H332-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 98+%; 99%
• Grade: purum
• Linear Formula: CH3(CH2)6Br

DETAILS

MP Biomedicals - 05222782

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B67570

Packaging
100, 500 g in glass bottle