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6-Bromo-1-hexanol(CAS No. 4286-55-9)

6-Bromo-1-hexanol C6H13BrO (cas 4286-55-9) Molecular Structure

4286-55-9 Structure

Identification and Related Records

【Name】
6-Bromo-1-hexanol
【Iupac name】
6-bromohexan-1-ol
【CAS Registry number】
4286-55-9
【Synonyms】
6-Bromohexanol
1-Hexanol, 6-bromo-
6-bromohexan-1-ol
【Molecular Formula】
C6H13BrO (Products with the same molecular formula)
【Molecular Weight】
181.07
【Inchi】
InChI=1/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
【Canonical SMILES】
C(CCCBr)CCO
【MOL File】
4286-55-9.mol

Chemical and Physical Properties

【Appearance】
clear colourless to slightly yellow liquid
【Density】
1.32
【Boiling Point】
104-106℃ (5 mmHg)
【Refractive Index】
1.4816-1.4836
【Flash Point】
95.6 °C
【Stability】
Stable. Incompatible with strong oxidizing agents, acid chlorides, acid anhydrides.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:181.07082 [g/mol]
Molecular Formula:C6H13BrO
XLogP3-AA:1.7
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:5
Exact Mass:180.014978
MonoIsotopic Mass:180.014978
Topological Polar Surface Area:20.2
Heavy Atom Count:8
Formal Charge:0
Complexity:39.5
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:91

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39

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