Basic information
- Standard SMILES
O=C(Cl)c1ccccc1Cl- InChIKey
ONIKNECPXCLUHT-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O
- Average molar mass
- 175.01 g/mol
- Monoisotopic mass
- 173.96392011
Overview
2-chlorobenzoyl chloride is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. It is an acyl chloride and a member of monochlorobenzenes. It is functionally related to a 2-chlorobenzoic acid.
Names & identifiers
- Preferred name
- 2-Chlorobenzoyl chloride
- IUPAC
- 2-chlorobenzoyl chloride
- English name
- 2-Chlorobenzoyl chloride
- Molecular formula
- C7H4Cl2O
- Molecular weight
- 175.01
Names & synonyms
2-Chlorobenzoyl chloride609-65-4Benzoyl chloride, 2-chloro-o-Chlorobenzoyl chlorideBenzoyl chloride, o-chloro-JR29A4N74XNSC-93897DTXSID9060572CHEBI:60719RefChem:470389DTXCID0042905210-194-0
Show more names
OCOCo-ChLSKL750orobenzoyLo-Chlorobenzoylchlorchlorobenzoylchlorideo-Chlorbenzoylchlorido-ChlorobenzoylchloridLABOTEST-BB LTBB000568
Chlorobenzoyl chlorideo-chlorobenzoylchloride2-chloro-benzoyl chlorideMFCD000006601321-03-5NSC 93897; o-Chlorobenzoyl Chloride2-chlorobenzoylchlorideEINECS 210-194-0
Database identifiers
- CAS
1321-03-5、609-65-4- PubChem CID
- 69110
- DTXSID
DTXSID9060572- ChEBI
CHEBI:60719- UNII
- JR29A4N74X
- EC Number
- 210-194-0
- Nikkaji
- J28.751B
Properties
Computed structural properties
- XLogP
- 3
- 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
- 136
Experimental & physicochemical properties
Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesBoiling point
Physical DescriptionColorless liquid with an acrid odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -4 · -4--3 °C (lit.)
- Boiling point
- 238 °C · 238 °C (lit.)
- Density
- 1.382 g/mL · 1.382 g/mL at 25 °C (lit.)
- vapor pressure
- 0.1 hPa · 0.1 hPa (20 °C)
- refractive index
- 20 · n20/D 1.572(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- Liquid
- color
- Clear colorless to very slightly yellow
- explosive limit
- 1.5 · 1.5-9.4%(V)
- Water Solubility
- Soluble in acetone, ether, and alcohol. Solubility in water it decomposes.
- Sensitive
- Moisture Sensitive
- BRN
- 386435 · 386435
- InChI
- 1S/C7H4Cl2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H
- InChIKey
- ONIKNECPXCLUHT-UHFFFAOYSA-N
- SMILES
- ClC(=O)c1ccccc1Cl
- CAS DataBase Reference
- 609 · 609-65-4(CAS DataBase Reference)
- FDA UNII
- 29 A4N74X · JR29A4N74X
- NIST Chemistry Reference
- 2 · Benzoyl chloride, 2-chloro-(609-65-4)
- EPA Substance Registry System
- 2 · Benzoyl chloride, 2-chloro- (609-65-4)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS08
- Signal word
- Danger
- Hazard statements
- 314 · H314-H341-H290
- Precautionary statements
- 501 · P501-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-36/37/39-45-28A
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 1 · 1
- F
- 19 · 19-21
- Autoignition Temperature
- 600 °C · 600 °C
- Hazard Note
- Corrosive/Moisture Sensitive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163900 · 29163900
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Corr. 1B
- Toxicity
- 50 orally · LD50 orally in Rabbit: 3250 mg/kg
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoyl chloride, 2-chloro-
Status: Active Update: 28-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23948
2-Chlorobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryReacts violently with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Benzoyl chloride.
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 19-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163900
- Toxicity
- LD50 orally in Rabbit: 3250 mg/kg
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS08
- hazard_code
- C
- hazard_note
- Corrosive/Moisture Sensitive
- safety_code
- 26-36/37/39-45-28A
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314-H341-H290
- REACH Registrations
- Active
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
- Autoignition Temperature
- 600 °C
- Precautionary statements
- P501-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoyl chloride, 2-chloro-: ACTIVE
Applications
Uses2-Chlorobenzoyl chloride, is used in organic synthesis. It is used as a pharmaceutical intermediate for eg as an intermediate of clotrimazolc, preparation of p-chlorobenzoic acid and production of trichloro-acaricide.
General Description2-Chlorobenzoyl chloride reacts with aromatic amines and ammonium thiocyanate using polyethylene glycol-400 as the catalyst under the condition of solid-liquid phase-transfer catalysis to form N-aryl-N′(2-chlorobenzoyl) thioureas. 2-Chlorobenzoyl chloride causes the acylation of polystyrene during the preparation and regeneration of the polystyrene-based resin.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: An acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position.
Related reactions
474 records
Linked notes
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