7-bromoheptan-1-ol

• ChemBase ID: 69356
• Molecular Formular: C7H15BrO
• Molecular Mass: 195.0974
• Monoisotopic Mass: 194.0306271
• SMILES: C(CCCCCCBr)O
• Canonical SMILES: OCCCCCCCBr
• InChI: InChI=1S/C7H15BrO/c8-6-4-2-1-3-5-7-9/h9H,1-7H2
• InChIKey: MMXRRNUXCHUHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoheptan-1-ol
• IUPAC Traditional name: 7-bromoheptan-1-ol
• Synonyms: 7-Bromo-1-heptanol; 7-bromoheptan-1-ol; 7-Bromo-1-heptanol; 7-溴-1-庚醇

Database IDs

• CAS Number: 10160-24-4
• MDL Number: MFCD00041708
• PubChem SID: 24858826; 162035082
• PubChem CID: 66284

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2424364
• LogD (pH = 7.4): 2.2424364
• Log P: 2.2424364
• Molar Refractivity: 43.9011 cm^3
• Polarizability: 16.967865 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-112 °C/4 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.269 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.482(lit.)
• Hydrophobicity(logP): 2.263

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Linear Formula: Br(CH2)7OH

DETAILS

Sigma Aldrich - 310913

Packaging
1, 5 g in glass bottle