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CAS 13014-24-9 3,4-Dichlorobenzotrichloride molecular structure lightbox
CAS RN: 13014-24-9

3,4-Dichlorobenzotrichloride

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8 package records7 with current stock2 grade groups
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Batchno.20260304 100g In stock Inquiry
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Batchno.20260303 100g In stock Shenzhen, Tianjin Inquiry
Batchno.20250926 25g In stock Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250815 500g In stock Shenzhen Inquiry
Batchno.20260617 5g In stock Shenzhen Inquiry
  • Product code: ICTD2481
  • Purity/Analytical Methods: >98.0%(GC)
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13014-24-9 / 1,2-dichloro-4-(trichloromethyl)benzene

Standard CAS: 13014-24-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13014-24-9
Multi CAS
No
Molecular Formula
C7H3Cl5
Molecular Weight
264.400000
Exact Mass
263.864788
SMILES
C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)Cl
InChI
InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H
InChIKey
ATYLRBXENHNROH-UHFFFAOYSA-N

Physical Properties

Melting Point
78.4 °F (NTP, 1992)
Boiling Point
541.6 °F at 760 mmHg (NTP, 1992)
Density
1.591 at 68 °F (NTP, 1992) - Denser than water; will sink
Physical Description
3,4,alpha,alpha,alpha-pentachlorotoluene is a slightly opaque pale yellow liquid. (NTP, 1992)
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it at refrigerated temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Molar refractivity
55.7
TPSA
0.0000

LogP / Solubility

WLOGP
4.82
MLOGP
4.25
XLogP3
5.3
Consensus LogP
4.79
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H413 (75%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P403+P233, P405, and P501

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