4-bromoheptane

• ChemBase ID: 86205
• Molecular Formular: C7H15Br
• Molecular Mass: 179.098
• Monoisotopic Mass: 178.03571248
• SMILES: BrC(CCC)CCC
• Canonical SMILES: CCCC(CCC)Br
• InChI: InChI=1S/C7H15Br/c1-3-5-7(8)6-4-2/h7H,3-6H2,1-2H3
• InChIKey: BNUTXEKPXPZAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromoheptane
• IUPAC Traditional name: 4-bromoheptane
• Synonyms: 4-Bromoheptane; 4-Bromoheptane; 4-溴庚烷

Database IDs

• CAS Number: 998-93-6
• EC Number: 213-653-3
• MDL Number: MFCD00039182
• Beilstein Number: 1697144
• PubChem SID: 162073321
• PubChem CID: 70460

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7290752
• LogD (pH = 7.4): 3.7290752
• Log P: 3.7290752
• Molar Refractivity: 41.7132 cm^3
• Polarizability: 16.274317 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62°C/18mm
• Flash Point: 40°C(104°F)
• Density: 1.140
• Refractive Index: 1.4500

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%; tech. 85%, remainder mainly 3-bromoheptane