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1360960-70-8 | Methyl 4-isothiocyanato-3-methylbenzoate
CAS No: 1360960-70-8 Catalog No: AG01FBZA MDL No:
Product Description
Catalog Number:
AG01FBZA
Chemical Name:
Methyl 4-isothiocyanato-3-methylbenzoate
CAS Number:
1360960-70-8
Molecular Formula:
C10H9NO2S
Molecular Weight:
207.2490
IUPAC Name:
methyl 4-isothiocyanato-3-methylbenzoate
InChI:
InChI=1S/C10H9NO2S/c1-7-5-8(10(12)13-2)3-4-9(7)11-6-14/h3-5H,1-2H3
InChI Key:
JGYOERHGONCFFH-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc(cc1C)C(=O)OC
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.035g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
207.247g/mol
Monoisotopic Mass:
207.035g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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