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1027513-23-0 | 4-Carboxy-2-methylphenylisothiocyanate
CAS No: 1027513-23-0 Catalog No: AG01FCI9 MDL No:MFCD09800720
Product Description
Catalog Number:
AG01FCI9
Chemical Name:
4-Carboxy-2-methylphenylisothiocyanate
CAS Number:
1027513-23-0
Molecular Formula:
C9H7NO2S
Molecular Weight:
193.2224
MDL Number:
MFCD09800720
IUPAC Name:
4-isothiocyanato-3-methylbenzoic acid
InChI:
InChI=1S/C9H7NO2S/c1-6-4-7(9(11)12)2-3-8(6)10-5-13/h2-4H,1H3,(H,11,12)
InChI Key:
DQCIFXUOHWQZTC-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1C)C(=O)O
Properties
Complexity:
248
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:
1
Isotope Atom Count:
0
Molecular Weight:
193.22g/mol
Monoisotopic Mass:
193.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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