4-Chlorobenzal chloride

HCID 84110
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Basic information

CAS
13940-94-8
Standard SMILES
Clc1ccc(C(Cl)Cl)cc1
InChIKey
VWHNJDGWDOQJRM-UHFFFAOYSA-N
Molecular formula
C7H5Cl3
Average molar mass
195.5 g/mol
Monoisotopic mass
193.9456832

Names & identifiers

Preferred name
4-Chlorobenzal chloride
IUPAC
1-chloro-4-(dichloromethyl)benzene
English name
4-chloro-1-(dichloromethyl)benzene
Molecular formula
C7H5Cl3
Molecular weight
195.47

Names & synonyms

13940-94-84-Chlorobenzal chloride1-chloro-4-(dichloromethyl)benzeneBenzene, 1-chloro-4-(dichloromethyl)-4-Chloro-1-(dichloromethyl)benzenep-Chlorobenzal chloride4-Chlorobenzylidene chlorideW8BC83S7JKDTXSID1065683RefChem:98543DTXCID9034521237-721-7
Show more names
4,α,α-Trichlorotolueneα,α,4-TrichlorotolueneNintedanib Impurity 994-chlorobenzodichloride4-Chlorobenzyl Dichloride
MFCD00043798p-Chlorobenzalchloride4-Chlorobenzalchloridealpha,alpha,p-TrichlorotolueneAlpha,alpha,4-trichlorotoluenep-(Dichloromethyl)benzyl chlorideEINECS 237-721-7BRN 0907445

Database identifiers

CAS
13940-94-8
PubChem CID
84110
DTXSID
DTXSID1065683
UNII
W8BC83S7JK
EC Number
237-721-7
Nikkaji
J91.332D

Properties

Computed structural properties

XLogP
4.1
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
1
Heavy atoms
10

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point
35.64 °C · 35.64°C (estimate)
Boiling point
230.4 °C · 230.4°C (estimate)
Density
1.384 · 1.384
refractive index
1.567 · 1.5670 (estimate)
storage temp.
2 · Storage temp. 2-8°C
solubility
Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Benzene, 1-chloro-4-(dichloromethyl)-

REACH registered substance: 4-chloro-1-(dichloromethyl)benzene (EC: 237-721-7)

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code
2903998090
Toxicity
LD50 unr-rat: 1875 mg/kg GISAAA 54(8),74,89
Signal word
Warning
Symbol(GHS)
GHS07,GHS09
Hazard statements
H302+H312+H332-H411
REACH Registrations
Inactive

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, 1-chloro-4-(dichloromethyl)-: INACTIVE

Applications

Uses4-Chlorobenzal Chloride is an impurity that is formed in the synthesis of Benoxaprofen (B165300); a non-steroidal anti-inflammatory ophthalmic agent.

Upstream & downstream products

Suppliers51 total

陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Related reactions

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Compound notes

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