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CAS 2037-26-5 TOLUENE-D8 molecular structure lightbox
CAS RN: 2037-26-5

TOLUENE-D8

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  • Product code: starshine_CAS2037-26-5
  • Purity/Analytical Methods: >99.0%
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2037-26-5 / 1,2,3,4,5-pentadeuterio-6-(trideuteriomethyl)benzene

Standard CAS: 2037-26-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
2037-26-5
Multi CAS
No
Molecular Formula
C7H8
Molecular Weight
100.190000
Exact Mass
100.112814
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[2H])[2H])[2H]
InChI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1D3,2D,3D,4D,5D,6D
InChIKey
YXFVVABEGXRONW-JGUCLWPXSA-N

Physical Properties

Physical Description
Hygroscopic liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
6
Fraction Csp3
0.14
Molar refractivity
31.18
TPSA
0.0000

LogP / Solubility

WLOGP
2
MLOGP
1.74
XLogP3
2.7
Consensus LogP
2.15
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H225 (93.4%): Highly Flammable liquid and vapor [Danger Flammable liquids] H304 (93.5%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (93.5%): Causes skin irritation [Warning Skin corrosion/irritation] H336 (93.5%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects] H361 (92.1%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P318, P319, P321, P331, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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