2-Bromobutyric acid

C4H7BrO2CAS 80-58-0167.00 g/mol

Open in Covalent MOL file
BrOOH
Alkyl halideCarboxylic acid

Properties

Molecular formula
C4H7BrO2
Molar mass
167.00 g/mol
Exact mass
165.9629 Da
Density
1.5671 g/mL (at 20 °C)
Melting point
−4 °C
Boiling point
181–182 °C
logP
1.24Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number
80-58-0
SMILES
CCC(Br)C(=O)O
InChIKey
YAQLSKVCTLCIIE-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)

Weigh it out

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

Names and synonyms

13 names · show all
  • Butanoic acid, 2-bromo-
  • Butyric acid, 2-bromo-
  • 2-Bromobutanoic acid
  • α-Bromobutyric acid
  • α-Bromo-n-butyric acid
  • DL-α-Bromobutyric acid
  • DL-2-Bromo-n-butyric acid
  • (±)-2-Bromobutyric acid
  • (±)-α-Bromobutanoic acid
  • (RS)-α-Bromobutyric acid
  • (RS)-2-Bromobutyric acid
  • (±)-2-Bromobutanoic acid
  • NSC 8024

Work with 2-Bromobutyric 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-2-Bromobutanoic acid2681-94-9Defined stereoisomer

Similar compounds

2-Bromopentanoic acid584-93-063 % similar 2-Bromohexanoic acid616-05-759 % similar 2,3-Dibromopropionic acid600-05-558 % similar Ethylmalonic acid601-75-256 % similar 2-Ethylbutanoic acid88-09-556 % similar 2-Bromooctadecanoic acid142-94-955 % similar 2-Bromohexadecanoic acid18263-25-755 % similar 2-Bromooctanoic acid2623-82-755 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl bromoacetate105-36-2 Bromoisobutyric acid2052-01-9 4-Bromobutanoic acid2623-87-2 Methyl 3-bromopropanoate3395-91-3 1-Bromoethyl acetate40258-78-4 2-(Bromomethyl)-1,3-dioxolane4360-63-8 Methyl 2-bromopropanoate5445-17-0

Elsewhere

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