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3- (Hydroxymethyl) -4-methylphenol

CAT: 0127-OR470760Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1261454-85-6
MDL Number
MFCD18397253
Purity
=95%
Smiles
Cc1ccc(O)cc1CO

Chemical Information

3-(Hydroxymethyl)-4-methylphenol
CAS Number1261454-85-6
PubChem CID18008098
IUPAC Name3-(hydroxymethyl)-4-methylphenol
Molecular FormulaC8H10O2
Molecular Weight138.16
XLogP1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity103
SMILES
CC1=C(C=C(C=C1)O)CO
InChI
InChI=1S/C8H10O2/c1-6-2-3-8(10)4-7(6)5-9/h2-4,9-10H,5H2,1H3
InChIKey
XBPRAIIIFOIDQE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Hydroxymethyl)-4-methylphenol
CAS: 1261454-85-6
CID: 18008098
Formula: C8H10O2
MW: 138.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight138.16
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass138.068079557
Monoisotopic Mass138.068079557
Topological Polar Surface Area40.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity103
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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