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102706-09-2 | 1,4-Benzenedimethanol, 1,4-dibenzoate
CAS No: 102706-09-2 Catalog No: AG000861 MDL No:
Product Description
Catalog Number:
AG000861
Chemical Name:
1,4-Benzenedimethanol, 1,4-dibenzoate
CAS Number:
102706-09-2
Molecular Formula:
C22H18O4
Molecular Weight:
346.3759
IUPAC Name:
benzoic acid;[4-(hydroxymethyl)phenyl]methanol
InChI:
InChI=1S/C8H10O2.2C7H6O2/c9-5-7-1-2-8(6-10)4-3-7;2*8-7(9)6-4-2-1-3-5-6/h1-4,9-10H,5-6H2;2*1-5H,(H,8,9)
InChI Key:
SPHRJEIRWXHICD-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)OCc1ccc(cc1)COC(=O)c1ccccc1
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.142g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
382.412g/mol
Monoisotopic Mass:
382.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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