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16141-13-2 | 1,2-Propanediol, 3-bromo-, 1,2-dibenzoate
CAS No: 16141-13-2 Catalog No: AG001SGX MDL No:
Product Description
Catalog Number:
AG001SGX
Chemical Name:
1,2-Propanediol, 3-bromo-, 1,2-dibenzoate
CAS Number:
16141-13-2
Molecular Formula:
C17H15BrO4
Molecular Weight:
363.2026
IUPAC Name:
benzoic acid;3-bromopropane-1,2-diol
InChI:
InChI=1S/2C7H6O2.C3H7BrO2/c2*8-7(9)6-4-2-1-3-5-6;4-1-3(6)2-5/h2*1-5H,(H,8,9);3,5-6H,1-2H2
InChI Key:
WOUKKXWERVWUBD-UHFFFAOYSA-N
SMILES:
BrCC(OC(=O)c1ccccc1)COC(=O)c1ccccc1
Properties
Complexity:
136
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.037g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
399.237g/mol
Monoisotopic Mass:
398.037g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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