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CAS 2032-75-9 2,2-Dichloro-1,3-benzodioxole molecular structure lightbox
CAS RN: 2032-75-9

2,2-Dichloro-1,3-benzodioxole

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  • Product code: starshine_CAS2032-75-9
  • Purity/Analytical Methods: >99.0%
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2032-75-9 / 2,2-dichloro-1,3-benzodioxole

Standard CAS: 2032-75-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2032-75-9
Multi CAS
No
Molecular Formula
C7H4Cl2O2
Molecular Weight
191.010000
Exact Mass
189.958835
SMILES
C1=CC=C2C(=C1)OC(O2)(Cl)Cl
InChI
InChI=1S/C7H4Cl2O2/c8-7(9)10-5-3-1-2-4-6(5)11-7/h1-4H
InChIKey
NMNKOUVBELKKTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
42.14
TPSA
18.46

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
3
Consensus LogP
2.6
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly 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)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H226: Flammable liquid and vapor [Warning Flammable liquids] H302: Harmful if swallowed [Warning Acute toxicity, oral] H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H226 (16.7%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501

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