Thenylchlor

HCID 443036

Notes Reactions

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Basic information

CAS: 96491-05-3
Standard SMILES: COc1ccsc1CN(C(=O)CCl)c1c(C)cccc1C
InChIKey: KDWQYMVPYJGPHS-UHFFFAOYSA-N
Molecular formula: C16H18ClNO2S
Average molar mass: 323.8 g/mol
Monoisotopic mass: 323.0746775

Overview

Thenylchlor is an anilide.

Names & identifiers

Preferred name: Thenylchlor
IUPAC: 2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxythiophen-2-yl)methyl]acetamide
English name: THENYLCHLOR
Molecular formula: C16H18ClNO2S
Molecular weight: 323.84

Names & synonyms

Thenylchlor96491-05-3Thenylchlor [ISO]UNII-T8ET5RE8I8T8ET5RE8I8NSK-850DTXSID00582272-chloro-n-(3-methoxy-2-thenyl)-2',6'-dimethylacetanilide2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxy-2-thienyl)methyl]acetamide2-CHLORO-N-(2,6-DIMETHYLPHENYL)-N-((3-METHOXY-2-THIENYL)METHYL)ACETAMIDERefChem:189170DTXCID3031995

Show more names

ONEBESTKUSAMETSTHENYLCHLOR STANDARDThenylchlor solutionC17445500 Thenylchlorthienylchloride (bsi, pa e-iso)Thenylchlor 100 μg/ml AcetonitrileThenylchlor 10 μg/mL in Cyclohexane

KDWQYMVPYJGPHS-UHFFFAOYSA-N2-chloro-N-(2,6-dimethylphenyl)-N-[(3-methoxythiophen-2-yl)methyl]acetamideAC1L9DWZSureCN63006SCHEMBL63006BIDD:ER0236CHEBI:9520MSK22379

Database identifiers

CAS: 96491-05-3
PubChem CID: 443036
DTXSID: DTXSID0058227
ChEBI: CHEBI:9520
UNII: T8ET5RE8I8
EC Number: 619-219-3
Nikkaji: J405.449K

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 57.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 21
Formal charge: 0
Complexity: 345

Experimental & physicochemical properties

LogP3.53

Physicochemical properties

Melting point: 72 · 72~80℃
Boiling point: 174 ℃ · 174℃ (0.5mmHg)
Density: 1.249 · 1.249±0.06 g/cm3(Predicted)
storage temp.: 0 · 0-6°C
pka: 1.39 · 1.39±0.50(Predicted)
Henry's Law Constant: 1.2 · 1.2×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
FDA UNII: 8 ET5RE8I8 · T8ET5RE8I8