5-Bromopentanoic acid

C₅H₉BrO₂CAS 2067-33-6181.03 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₅H₉BrO₂
Molar mass: 181.03 g/mol
Exact mass: 179.9786 Da
Melting point: 38–40 °C
Boiling point: 142–145 °C (at 15 Torr)
logP: 1.64Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed15.3% of notifiers
H314 Causes severe skin burns and eye damage28.8% of notifiers
H315 Causes skin irritation71.2% of notifiers
H319 Causes serious eye irritation71.2% of notifiers
H335 May cause respiratory irritation74.6% of notifiers

Aggregated from 59 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+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

2067-33-6

SMILES

O=C(O)CCCCBr

InChIKey

WNXNUPJZWYOKMW-UHFFFAOYSA-N

InChI

InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)

Weigh it out

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

Names and synonyms

7 names

Pentanoic acid, 5-bromo-
Valeric acid, 5-bromo-
δ-Bromovaleric acid
5-Bromovaleric acid
1-Bromo-4-carboxybutane
NSC 53507
5-Bromo-1-pentanoic acid

Work with 5-Bromopentanoic 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

17-Bromoheptadecanoic acid13099-35-995 % similar 8-Bromooctanoic acid17696-11-695 % similar 16-Bromohexadecanoic acid2536-35-895 % similar 11-Bromoundecanoic acid2834-05-195 % similar 7-Bromoheptanoic acid30515-28-795 % similar 9-Bromononanoic acid41059-02-395 % similar 6-Bromohexanoic acid4224-70-895 % similar 10-Bromodecanoic acid50530-12-695 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl (R)-(+)-3-bromo-2-methylpropionate110556-33-7 2-(2-Bromoethyl)-1,3-dioxolane18742-02-4 [3-(Bromomethyl)oxetan-3-yl]methanol22633-44-9 Methyl 2-bromo-2-methylpropanoate23426-63-3 (2S)-2-Bromo-3-methylbutanoic acid26782-75-2 Isopropyl bromoacetate29921-57-1 Methyl 2-bromobutanoate3196-15-4 Propyl bromoacetate35223-80-4

Elsewhere

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