4-Chlorobenzoyl chloride
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Basic information
- CAS
122-01-0- Standard SMILES
O=C(Cl)c1ccc(Cl)cc1- InChIKey
RKIDDEGICSMIJA-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O
- Average molar mass
- 175.01 g/mol
- Monoisotopic mass
- 173.9639201
Overview
4-chlorobenzoyl chloride is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. It is an acyl chloride and a member of monochlorobenzenes. It is functionally related to a 4-chlorobenzoic acid.
Names & identifiers
- Preferred name
- 4-Chlorobenzoyl chloride
- IUPAC
- 4-chlorobenzoyl chloride
- English name
- 4-Chlorobenzoyl chloride
- Molecular formula
- C7H4Cl2O
- Molecular weight
- 175.01
Names & synonyms
4-CHLOROBENZOYL CHLORIDE122-01-0Benzoyl chloride, 4-chloro-p-Chlorobenzoyl chloridepara-Chlorobenzoyl chloride4-Chlorobenzoic acid chlorideBenzoyl chloride, p-chloro-DTXSID40516198UQ7JCV2YPEINECS 204-515-3pChlorobenzoylchloridCCRIS 8935
Show more names
PCOCSKL7554-Chlorobenzoyl4-Chlorobenzoyl chloChloride to chlorine4-ChlorbenzoylchloridIndapamide Impurity ELABOTEST-BB LTBB0005694-chloro-benzoylchlorid
AI3-14889DTXCID9030171CHEBI:60716EC 204-515-3pChlorobenzoyl chlorideRefChem:98557Benzoyl chloride, 4chloro204-515-3
Database identifiers
- CAS
122-01-0- PubChem CID
- 8501
- DTXSID
DTXSID4051619- ChEBI
CHEBI:60716- UNII
- 8UQ7JCV2YP
- EC Number
- 204-515-3
- Nikkaji
- J95.365B
Properties
Computed structural propertiesFilling in
- XLogP
- 3.6
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 128
Experimental & physicochemical properties
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.05 [mmHg]
Physical DescriptionClear colorless liquid; mp = 12-14 deg C; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 11 · 11-14 °C (lit.)
- Boiling point
- 102 · 102-104 °C/11 mmHg (lit.)
- Density
- 1.365 g/mL · 1.365 g/mL at 20 °C (lit.)
- vapor pressure
- 5.8 · 5.8-73.9Pa at 20-50℃
- refractive index
- 20 · n20/D 1.578(lit.)
- Flash point
- 221 °F · 221 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (99.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 157 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Not Classified
Hazard information
Regulatory Information
Chemical: Benzoyl chloride, 4-chloro-
REACH registered substance: 4-chlorobenzoyl chloride (EC: 204-515-3)
4-Chlorobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes irritant dermatitis and allergic anaphylaxis (multiple organ involvement) in 12-week intermittent intravenous studies of guinea pigs; [RTECS] A skin and eye irritant; May cause skin sensitization; [ECHA REACH Registrations] Hydrolyzed by water producing fumes and aqueous hydrogen chloride; Causes burns and lachrymation; Inhalation may cause corrosive injuries to respiratory tract; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Corr. 1B (99.4%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
Chemistry & industry
Uses & manufacturing
UsesUsed to make fine chemicals; [ECHA REACH Registrations]
General Manufacturing InformationBenzoyl chloride, 4-chloro-: ACTIVE
Applications
Uses4-Chlorobenzoyl Chloride is used as a promoter in the synthesis of α-aminonitriles. It is also used as a derivatization agent and self-assembling dipole molecule to improve hole injection in conjugated polymers. In addition. It is an important organic intermediate to synthetize substituted 4-chlorobenzoyl products.
Uses4-Chlorobenzoyl chloride was used to synthesize 4-chlorobenzoyl CoA by reacting it with CoA in KHCO3 buffer. 4-Chlorobenzoyl chloride may be used in the following studies Acylation of benzene using different solid acid catalysts such as dodecatungstophosphoric acid (DTPA), DTPA/K-10 clay, K-10, Amberlite, Amberlyst-15, Indion-130, Filtrol-24 clay and sulfated zirconia, Preparation of 1-(4-chlorobenzoyl)-2, 7-dimethoxynaphthalene, Preparation of 4-chlorobenzoyl CoA, via reaction with CoA in KHCO3 buffer, Preparation of 1-aryloxyacetyl-4-(4-chlorobenzoyl)-semicarbazides.
General Description4-Chlorobenzoyl chloride is an acyl chloride. It reacts with 2-amino-2-seleno-5,5-dimethyl-1,3,2-dioxaphosphorinane to yield the respective N-acyl selenophosphoramides.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
924 records
Compound notes
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