CAS RN: 25134-01-4
POLY(2,6-DIMETHYL-1,4-PHENYLENE OXIDE)
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS25134-01-4
- Purity/Analytical Methods: >99.0%
25134-01-4 / 2,6-dimethylphenol
Basic Information
CAS
25134-01-4
Multi CAS
No
Molecular Formula
C8H10O
Molecular Weight
122.160000
Exact Mass
122.073165
SMILES
CC1=C(C(=CC=C1)C)O
InChI
InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
InChIKey
NXXYKOUNUYWIHA-UHFFFAOYSA-N
Physical Properties
Melting Point
120 °F (NTP, 1992)
49 °C (also reported as 45.62 °C)
49 °C
Boiling Point
397 °F at 760 mmHg (NTP, 1992)
203 °C (also reported as 201.030 °C)
201.00 to 203.00 °C. @ 760.00 mm Hg
Density
1.01 at 68 °F (NTP, 1992) - Denser than water; will sink
Physical Description
2,6-dimethylphenol is a colorless to off-white crystalline solid with a sweet tarry odor. Odor threshold concentration: 0.4 mg/L. (NTP, 1992)
Liquid, Other Solid; Liquid
Colorless to off-white solid; [CAMEO] White crystalline powder;
Solid
Colourless crystalline solid, sweet rooty odour
Appearance
LEAVES OR NEEDLES FROM ALCOHOL
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.58
TPSA
20.23
LogP / Solubility
WLOGP
2.01
MLOGP
1.76
XLogP3
2.4
Consensus LogP
2.06
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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