2-(Chloromethyl)thiophene

C5H5ClSCAS 765-50-4132.60 g/mol

Open in Covalent MOL file
ClS
Alkyl halide

Properties

Molecular formula
C5H5ClS
Molar mass
132.60 g/mol
Exact mass
131.9800 Da
Boiling point
80–81 °C (at 18 Torr)
logP
2.49Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
765-50-4
SMILES
ClCc1cccs1
InChIKey
FUOHKPSBGLXIRL-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClS/c6-4-5-2-1-3-7-5/h1-3H,4H2
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.33 (dd, J = 4.9, 1.0 Hz, 1H), 7.12 (m, J = 3.5, 1.0 Hz, 1H), 7.12 (m, J = 4.9, 3.5 Hz, 1H), 4.62 (s, 2H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 134.7, 127.5, 127.3, 125.8, 47.5.
[M + H]+
[M + H]+ Calcd for C5H6ClS 132.9873
[M + Na]+
[M + Na]+ Calcd for C5H5ClNaS 154.9693
[M − H]−
[M − H]− Calcd for C5H4ClS 130.9728
Elemental analysis
Anal. Calcd for C5H5ClS: C, 45.29; H, 3.80; S, 24.18.

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Names and synonyms

6 names
  • Thiophene, 2-(chloromethyl)-
  • Thenyl chloride
  • 2-Thenyl chloride
  • 2-Thienylmethyl chloride
  • 2-Thiophenemethyl chloride
  • 2-chloromethylThiophene

Reactions

Work with 2-(Chloromethyl)thiophene

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-Thiophenemethanamine27757-85-352 % similar 2-Thiophenemethanethiol6258-63-552 % similar 2-Thiophenemethanol636-72-652 % similar 2-Ethylthiophene872-55-952 % similar 2-Propylthiophene1551-27-548 % similar Thiopheneethanamine30433-91-148 % similar 2-Thiopheneethanol5402-55-148 % similar 2-Thiopheneacetyl chloride39098-97-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-3-methylthiophene14345-97-2 2-Chloro-5-methylthiophene17249-82-0

Elsewhere

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