1,4-Benzenedimethanol
Product Information
Molecular Formula
C8H10O2
Molecular Weight
138.16
Description
1,4-Benzenedimethanol (CAS# 589-29-7) is a compound useful in organic synthesis.
Synonyms
[4-(hydroxymethyl)phenyl]methanol
IUPAC Name
[4-(hydroxymethyl)phenyl]methanol
SMILES
C1=CC(=CC=C1CO)CO
InChI
InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2
InChI Key
BWVAOONFBYYRHY-UHFFFAOYSA-N
Boiling Point
138-143 °C (1 mmHg)
Melting Point
116-119 °C
Flash Point
138-143°C/1mm
Purity
95 %
Density
1.0742 (rou gh estimate)
Appearance
White to off-white crystalline powder.
Storage
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Refractive Index
1.5090 (estimate)
LogP
0.67120
Safety Information
Precautionary Statement
P261, P264, P270, P271, P301+P312, P304+P312, P304+P340, P312, P330, and P501
Signal Word
Warning
Computed Properties
XLogP3
0.3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
138.068079557 g/mol
Monoisotopic Mass
138.068079557 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
73.3
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
