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Home > Boronic Acids > 904310-72-1
904310-72-1 | 3-CHLORO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOIC ACID
CAS No: 904310-72-1 Catalog No: AG00IG54 MDL No:MFCD22414480
Product Description
Catalog Number:
AG00IG54
Chemical Name:
3-CHLORO-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOIC ACID
CAS Number:
904310-72-1
Molecular Formula:
C13H16BClO4
Molecular Weight:
282.5277
MDL Number:
MFCD22414480
IUPAC Name:
3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
InChI:
InChI=1S/C13H16BClO4/c1-12(2)13(3,4)19-14(18-12)9-6-5-8(11(16)17)7-10(9)15/h5-7H,1-4H3,(H,16,17)
InChI Key:
ANUPJIQZQOCGHR-UHFFFAOYSA-N
SMILES:
Clc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(=O)O
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.083g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
282.527g/mol
Monoisotopic Mass:
282.083g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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