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59899-91-1 | 2-(5-chlorobenzo[d]isoxazol-3-yl)acetic acid
CAS No: 59899-91-1 Catalog No: AG01FLSF MDL No:MFCD10008487
Product Description
Catalog Number:
AG01FLSF
Chemical Name:
2-(5-chlorobenzo[d]isoxazol-3-yl)acetic acid
CAS Number:
59899-91-1
Molecular Formula:
C9H6ClNO3
Molecular Weight:
211.6018
MDL Number:
MFCD10008487
IUPAC Name:
2-(5-chloro-1,2-benzoxazol-3-yl)acetic acid
InChI:
InChI=1S/C9H6ClNO3/c10-5-1-2-8-6(3-5)7(11-14-8)4-9(12)13/h1-3H,4H2,(H,12,13)
InChI Key:
SOEYFTOJPIHAOD-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1noc2c1cc(Cl)cc2
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.004g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
211.601g/mol
Monoisotopic Mass:
211.004g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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