2,5-Dichloro-3-methylthiophene

C₅H₄Cl₂SCAS 17249-90-0167.05 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₄Cl₂S
Molar mass: 167.05 g/mol
Exact mass: 165.9411 Da
logP: 3.36Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed88.6% of notifiers
H302 Harmful if swallowed11.4% of notifiers
H315 Causes skin irritation11.4% of notifiers
H318 Causes serious eye damage90.9% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P316, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P405, P501

Identifiers

CAS number

17249-90-0

SMILES

CC1=C(SC(=C1)Cl)Cl

InChIKey

BUWSFDLUTRHPBO-UHFFFAOYSA-N

InChI

InChI=1S/C5H4Cl2S/c1-3-2-4(6)8-5(3)7/h2H,1H3

Weigh it out

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

Work with 2,5-Dichloro-3-methylthiophene

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

3-Acetyl-2,5-dichlorothiophene36157-40-144 % similar 2,5-Dichlorothiophene-3-sulfonyl chloride56946-83-941 % similar 2,5-Dichloro-3-thiophenecarboxylic acid36157-41-239 % similar 2,5-Dichloro-3-thiophenesulfonamide53595-68-939 % similar 2-Chloro-3-methylthiophene14345-97-239 % similar 2,5-Dichloro-p-xylene1124-05-636 % similar 2-Chloro-5-methylthiophene17249-82-036 % similar 2,5-Dichlorothiophene173777-89-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-5-(chloromethyl)thiophene23784-96-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook