3-Bromohexane

C₆H₁₃BrCAS 3377-87-5165.07 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆H₁₃Br
Molar mass: 165.07 g/mol
Exact mass: 164.0201 Da
Density: 1.1799 g/mL (at 20 °C)
Boiling point: 142 °C
logP: 2.96Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 3

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed86.4% of notifiers
H413 May cause long lasting harmful effects to aquatic life86.4% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P270, P273, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, P501

Identifiers

CAS number

3377-87-5

SMILES

CCCC(Br)CC

InChIKey

IOZOJWNUKLCDML-UHFFFAOYSA-N

InChI

InChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

1 names

Hexane, 3-bromo-

Work with 3-Bromohexane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Bromoheptane1974-05-671 % similar 3-Bromopentane1809-10-561 % similar 1,2-Dibromobutane533-98-250 % similar 2-Bromopentane107-81-343 % similar 3-Methylhexane589-34-443 % similar 3-Hexanol623-37-042 % similar (Trans,trans)-4-Ethyl-4′-propyl-1,1′-bicyclohexyl96624-41-838 % similar Bromocyclopropane4333-56-637 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Bromohexane111-25-1 1-Bromo-3,3-dimethylbutane1647-23-0 2-Bromohexane3377-86-4 1-Bromo-2-ethylbutane3814-34-4 1-Bromo-4-methylpentane626-88-0

Elsewhere

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