2-Bromohexanoic acid

C₆H₁₁BrO₂CAS 616-05-7195.06 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₆H₁₁BrO₂
Molar mass: 195.06 g/mol
Exact mass: 193.9942 Da
Melting point: below 25 °C
Boiling point: 240 °C
logP: 2.02Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Danger

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled32.6% of notifiers
H302 Harmful if swallowed93% of notifiers
H312 Harmful in contact with skin79.1% of notifiers
H314 Causes severe skin burns and eye damage98.8% of notifiers
H318 Causes serious eye damage91.9% of notifiers
H332 Harmful if inhaled79.1% of notifiers
H371 May cause damage to organs12.8% of notifiers

Aggregated from 86 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P317, P321, P330, P362+P364, P363, P405, P501

Identifiers

CAS number

616-05-7

SMILES

CCCCC(Br)C(=O)O

InChIKey

HZTPKMIMXLTOSK-UHFFFAOYSA-N

InChI

InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)

Weigh it out

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

Names and synonyms

10 names

Hexanoic acid, 2-bromo-
α-Bromocaproic acid
α-Bromo-n-caproic acid
2-Bromocaproic acid
α-Bromohexanoic acid
DL-α-Bromocaproic acid
(±)-α-Bromohexanoic acid
(±)-2-Bromocapronic acid
(±)-2-Bromohexanoic acid
NSC 73987

Reactions

α-BROMO-n-CAPROIC ACID (Caproic acid, α-bromo-)product

Work with 2-Bromohexanoic acid

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

2-Bromooctadecanoic acid142-94-986 % similar 2-Bromohexadecanoic acid18263-25-786 % similar 2-Bromooctanoic acid2623-82-786 % similar 2-Bromopentanoic acid584-93-078 % similar Butylmalonic acid534-59-862 % similar 2-Bromobutyric acid80-58-059 % similar 2-Methylhexanoic acid4536-23-658 % similar 2-Ethylhexanoic acid149-57-556 % similar

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

Same formula

Ethyl 4-bromobutyrate2969-81-5 2-(2-Bromoethyl)-1,3-dioxane33884-43-4 6-Bromohexanoic acid4224-70-8 4-Acetoxy-1-bromobutane4753-59-7 tert-Butyl bromoacetate5292-43-3 Ethyl α-bromobutyrate533-68-6 Methyl 5-bromopentanoate5454-83-1 Ethyl 2-bromoisobutyrate600-00-0

Elsewhere

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