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139013-68-6 | 1,3-Butanediol, 4-chloro-, (3S)-
CAS No: 139013-68-6 Catalog No: AG001A0P MDL No:MFCD00798266
Product Description
Catalog Number:
AG001A0P
Chemical Name:
1,3-Butanediol, 4-chloro-, (3S)-
CAS Number:
139013-68-6
Molecular Formula:
C4H9ClO2
Molecular Weight:
124.5661
MDL Number:
MFCD00798266
IUPAC Name:
(3S)-4-chlorobutane-1,3-diol
InChI:
InChI=1S/C4H9ClO2/c5-3-4(7)1-2-6/h4,6-7H,1-3H2/t4-/m0/s1
InChI Key:
IQDXPPKWNPMHJI-BYPYZUCNSA-N
SMILES:
OCC[C@@H](CCl)O
EC Number:
604-107-9
Properties
Complexity:
40.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
124.029g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
124.564g/mol
Monoisotopic Mass:
124.029g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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