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4-Chlorobenzyl Mercaptan

CAT: 0926-GAA25866Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-GAA25866Size:50 g
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CAS Number
6258-66-8
MDL Number
MFCD00004870
Smiles
C1=CC (=CC=C1CS) Cl
Molecular Formula
C7H7ClS
Molecular Weight
158.64 g/mol
Controlled
No

Chemical Information

4-Chlorobenzyl mercaptan
CAS Number6258-66-8
PubChem CID80409
IUPAC Name(4-chlorophenyl)methanethiol
Molecular FormulaC7H7ClS
Molecular Weight158.65
XLogP2.9
Topological Polar Surface Area1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity77
SMILES
C1=CC(=CC=C1CS)Cl
InChI
InChI=1S/C7H7ClS/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey
GKQXPTHQTXCXEV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Chlorobenzyl mercaptan
CAS: 6258-66-8
CID: 80409
Formula: C7H7ClS
MW: 158.65
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight158.65
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass157.9956991
Monoisotopic Mass157.9956991
Topological Polar Surface Area1 Ų
Heavy Atom Count9
Formal Charge0
Complexity77
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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