2-Acetyl-5-bromothiophene

C₆H₅BrOSCAS 5370-25-2205.07 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₆H₅BrOS
Molar mass: 205.07 g/mol
Exact mass: 203.9244 Da
Melting point: 94.5 °C
Boiling point: 105–107 °C (at 4.5 Torr)
logP: 2.71Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed85.7% of notifiers
H312 Harmful in contact with skin85.7% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled85.7% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5370-25-2

SMILES

CC(=O)c1ccc(Br)s1

InChIKey

IGBZCOWXSCWSHO-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3

Weigh it out

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

Names and synonyms

9 names

Ethanone, 1-(5-bromo-2-thienyl)-
Ketone, 5-bromo-2-thienyl methyl
1-(5-Bromo-2-thienyl)ethanone
5-Bromo-2-acetylthiophene
5-Acetyl-2-bromothiophene
2-Bromo-5-acetylthiophene
NSC 80366
1-(5-Bromothiophen-2-yl)ethanone
1-(5-Bromothiophen-2-yl)ethan-1-one

Work with 2-Acetyl-5-bromothiophene

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

2-Acetyl-5-methylthiophene13679-74-857 % similar 2-Acetyl-5-iodothiophene30955-94-355 % similar 2-Acetyl-5-chlorothiophene6310-09-455 % similar 5-Bromothiophene-2-carboxylic acid7311-63-955 % similar Methyl 5-bromothiophene-2-carboxylate62224-19-555 % similar 5-Acetyl-2-thiophenecarboxylic acid4066-41-553 % similar 5-Acetyl-2-thiopheneboronic acid206551-43-150 % similar (5-Bromo-2-thienyl)phenylmethanone31161-46-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-1-(thiophen-2-yl)ethan-1-one10531-41-6 2-Bromo-1-(3-thienyl)-1-ethanone1468-82-2 1-(4-Bromo-2-thienyl)ethan-1-one7209-11-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook