5-bromopentan-1-ol

• ChemBase ID: 70525
• Molecular Formular: C5H11BrO
• Molecular Mass: 167.04424
• Monoisotopic Mass: 165.99932697
• SMILES: C(CCCCBr)O
• Canonical SMILES: OCCCCCBr
• InChI: InChI=1S/C5H11BrO/c6-4-2-1-3-5-7/h7H,1-5H2
• InChIKey: WJVQJXVMLRGNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopentan-1-ol
• IUPAC Traditional name: 5-bromopentan-1-ol
• Synonyms: 5-Bromopentan-1-ol; 5-Bromo-1-pentanol; 5-溴-1-戊醇

Database IDs

• CAS Number: 34626-51-2
• MDL Number: MFCD00061101
• PubChem SID: 162036240
• PubChem CID: 118709

CALCULATED PROPERTIES

• Acid pKa: 16.843925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3532991
• LogD (pH = 7.4): 1.3532991
• Log P: 1.3532991
• Molar Refractivity: 34.6991 cm^3
• Polarizability: 13.363364 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 - 122 °F; 40 - 50 °C
• Refractive Index: n20/D 1.482
• Hydrophobicity(logP): 1.205

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥80% (GC); 95%; 95+%
• Grade: technical
• Empirical Formula (Hill Notation): C5H11BrO

DETAILS

Sigma Aldrich - 670855

Packaging
1, 5 g in glass bottle