6-bromohexan-1-ol

• ChemBase ID: 4197
• Molecular Formular: C6H13BrO
• Molecular Mass: 181.07082
• Monoisotopic Mass: 180.01497704
• SMILES: OCCCCCCBr
• Canonical SMILES: OCCCCCCBr
• InChI: InChI=1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
• InChIKey: FCMCSZXRVWDVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromohexan-1-ol
• IUPAC Traditional name: 6-bromo-1-hexanol
• Synonyms: 6-Bromo-1-hydroxyhexane; Hexamethylene bromohydrin; 6-Bromohexan-1-ol; 6-Bromo-1-hexanol; 6-Bromo-1-hexanol; 6-溴己醇; 6-溴-1-己醇

Database IDs

• CAS Number: 4286-55-9
• MDL Number: MFCD00002983
• Beilstein Number: 1732415
• PubChem SID: 160967629; 24851223; 24850437; 46507239
• PubChem CID: 77970

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7978678
• LogD (pH = 7.4): 1.7978678
• Log P: 1.7978678
• Molar Refractivity: 39.3001 cm^3
• Polarizability: 15.161719 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.35
• LOG S: -2.2
• Solubility (Water): 1.14e+00 g/l

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/5 mmHg(lit.); 105-106°C/5mm; 105-106°C/5mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.384; 1.384 g/mL at 25 °C(lit.)
• Refractive Index: 1.4820; n20/D 1.482(lit.)

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 97%
• Grade: purum
• Linear Formula: Br(CH2)6OH

DETAILS

DrugBank - DB04637

Drug information: experimental

Sigma Aldrich - 186481

Packaging
5 g in glass bottle