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642-91-1 | 2,1-Benzoxazole-3-carboxylic acid
CAS No: 642-91-1 Catalog No: AG0039YT MDL No:MFCD02180526
Product Description
Catalog Number:
AG0039YT
Chemical Name:
2,1-Benzoxazole-3-carboxylic acid
CAS Number:
642-91-1
Molecular Formula:
C8H5NO3
Molecular Weight:
163.1302
MDL Number:
MFCD02180526
IUPAC Name:
2,1-benzoxazole-3-carboxylic acid
InChI:
InChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-4H,(H,10,11)
InChI Key:
PHYDLUSJJFZNFG-UHFFFAOYSA-N
SMILES:
OC(=O)c1onc2c1cccc2
UNII:
OF3RAC7IV3
NSC Number:
86917
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
163.027g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
163.132g/mol
Monoisotopic Mass:
163.027g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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