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41221-47-0 | METHYL 3-ISOCYANATOBENZOATE
CAS No: 41221-47-0 Catalog No: AG003RSN MDL No:MFCD00037077
Product Description
Catalog Number:
AG003RSN
Chemical Name:
METHYL 3-ISOCYANATOBENZOATE
CAS Number:
41221-47-0
Molecular Formula:
C9H7NO3
Molecular Weight:
177.1568
MDL Number:
MFCD00037077
IUPAC Name:
methyl 3-isocyanatobenzoate
InChI:
InChI=1S/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3
InChI Key:
WBGWGERFPSYHDT-UHFFFAOYSA-N
SMILES:
O=C=Nc1cccc(c1)C(=O)OC
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
177.043g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
177.159g/mol
Monoisotopic Mass:
177.043g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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