1-(5-Bromo-4-methylthiophen-2-yl)ethanone

C₇H₇BrOSCAS 859199-06-7219.10 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₇H₇BrOS
Molar mass: 219.10 g/mol
Exact mass: 217.9401 Da
logP: 3.02Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

859199-06-7

SMILES

CC1=C(SC(=C1)C(=O)C)Br

InChIKey

KQZYEQHMHCHZKP-UHFFFAOYSA-N

InChI

InChI=1S/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3

Weigh it out

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

Names and synonyms

1 names

1-(5-Bromo-4-methylthiophen-2-yl)ethan-1-one

Work with 1-(5-Bromo-4-methylthiophen-2-yl)ethanone

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

2,5-Dibromo-3-methylthiophene13191-36-147 % similar 2-Acetyl-5-bromothiophene5370-25-246 % similar 1-(4-Bromo-2-thienyl)ethan-1-one7209-11-244 % similar 2-Acetyl-5-methylthiophene13679-74-843 % similar 2-Acetylbenzothiophene22720-75-842 % similar 1-(3-Bromo-4-methylphenyl)ethan-1-one40180-80-142 % similar 2-Acetyl-4-methylthiophene13679-73-742 % similar 2-Acetyl-5-iodothiophene30955-94-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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