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CAS 1684-47-5 BENZENE (1,3,5-D3) molecular structure lightbox
CAS RN: 1684-47-5

BENZENE (1,3,5-D3)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250202 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1684-47-5
  • Purity/Analytical Methods: >99.0%
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1684-47-5 / 1,3,5-trideuteriobenzene

Standard CAS: 1684-47-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1684-47-5
Multi CAS
No
Molecular Formula
C6H6
Molecular Weight
81.130000
Exact Mass
81.065780
SMILES
[2H]C1=CC(=CC(=C1)[2H])[2H]
InChI
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,4D,5D
InChIKey
UHOVQNZJYSORNB-NHPOFCFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Aromatic heavy atom count
6
Molar refractivity
26.44
TPSA
0.0000

LogP / Solubility

WLOGP
1.69
MLOGP
1.47
XLogP3
2.1
Consensus LogP
1.75
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-2

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 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids] H304 (100%): May be fatal if swallowed and enters airways [Danger Aspiration hazard] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity]
Precautionary Statement Codes
P203, P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P316, P302+P352, P303+P361+P353, P305+P351+P338, P318, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P405, and P501

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