Home Other Building Blocks 4-METHOXYCARBONYLPHENYL ISOTHIOCYANATE

4-METHOXYCARBONYLPHENYL ISOTHIOCYANATE

CAS No.:
3662-78-0
Catalog Number:
AG003LNL
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
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Product Description
Catalog Number:
AG003LNL
Chemical Name:
4-METHOXYCARBONYLPHENYL ISOTHIOCYANATE
CAS Number:
3662-78-0
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
MDL Number:
MFCD00041099
IUPAC Name:
methyl 4-isothiocyanatobenzoate
InChI:
InChI=1S/C9H7NO2S/c1-12-9(11)7-2-4-8(5-3-7)10-6-13/h2-5H,1H3
InChI Key:
WIZODHILGBTPPA-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1)C(=O)OC
Properties
Complexity:
228  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.02g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8  
Properties