3-Methylthiophene

C₅H₆SCAS 616-44-498.16 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₆S
Molar mass: 98.16 g/mol
Exact mass: 98.0190 Da
Density: 1.022 g/mL (at 20 °C)
Melting point: −69 °C
Boiling point: 115.5 °C
logP: 2.06Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H225 Highly Flammable liquid and vapor99.5% of notifiers
H302 Harmful if swallowed97.9% of notifiers
H312 Harmful in contact with skin60.6% of notifiers
H315 Causes skin irritation62.2% of notifiers
H319 Causes serious eye irritation62.2% of notifiers
H332 Harmful if inhaled96.3% of notifiers
H335 May cause respiratory irritation62.2% of notifiers

Aggregated from 188 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

616-44-4

SMILES

Cc1ccsc1

InChIKey

QENGPZGAWFQWCZ-UHFFFAOYSA-N

InChI

InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3

Weigh it out

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

Names and synonyms

5 names

Thiophene, 3-methyl-
3-Thiotolene
β-Methylthiophene
NSC 65439
3-Thienylmethane

Reactions

3-METHYLTHIOPHENE (Thiophene, 3-methyl-)product

Work with 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Methoxythiophene17573-92-140 % similar 3-Ethylthiophene1795-01-340 % similar 3-Iodothiophene10486-61-039 % similar 3-Chlorothiophene17249-80-839 % similar P-Xylene106-42-339 % similar 3-Phenylthiophene2404-87-736 % similar 3-Acetylthiophene1468-83-336 % similar Toluene108-88-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Methylthiophene554-14-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia