Benzoyl chloride, 3-chloro-
Basic information
- CAS
618-46-2- Standard SMILES
O=C(Cl)c1cccc(Cl)c1- InChIKey
WHIHIKVIWVIIER-UHFFFAOYSA-N- Molecular formula
- C7H4Cl2O
- Average molar mass
- 175.01 g/mol
- Monoisotopic mass
- 173.96392011
Names & identifiers
- Preferred name
- Benzoyl chloride, 3-chloro-
- IUPAC
- 3-chlorobenzoyl chloride
- English name
- 3-Chlorobenzoyl chloride
- Molecular formula
- C7H4Cl2O
- Molecular weight
- 175.01
Names & synonyms
3-Chlorobenzoyl chloride618-46-2m-Chlorobenzoyl chlorideBenzoyl chloride, 3-chloro-Benzoyl chloride, m-chloro-EINECS 210-552-6NSC 41886CCRIS 8615DTXSID1060681RefChem:566456DTXCID5043132Benzoyl chloride, m-chloro-(8CI)
Show more names
3-Chlorobenzoic acid chlorideSKL7473-Chlorobenzoyl chlo3-ChlorbenzoylchloridLABOTEST-BB LTBB0005233-chloro-benzoylchloridFenofibrate Impurity 27
210-552-63-chlorobenzoylchlorideMFCD000006713-chloro-benzoyl chlorideNSC-41886M-chlorobenzoylchlorideBenzoylchloride, 3-chloro-MCOC
Database identifiers
- CAS
618-46-2- PubChem CID
- 69252
- DTXSID
DTXSID1060681- UNII
- 23U2QRR4DQ
- EC Number
- 210-552-6
- Nikkaji
- J95.364D
Properties
Computed structural properties
- XLogP
- 3.7
- 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
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 6.85 °C · 6.85°C
- Boiling point
- 225 °C · 225 °C (lit.)
- Density
- 1.367 g/mL · 1.367 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.569(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- soluble in Chloroform, Hexanes
- form
- Liquid
- color
- Clear colorless
- Sensitive
- Moisture Sensitive
- BRN
- 386256 · 386256
- InChI
- InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H
- InChIKey
- WHIHIKVIWVIIER-UHFFFAOYSA-N
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
H302 (43%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 86 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzoyl chloride, 3-chloro-
3-Chlorobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (43%)
Safety data
- F
- 19
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163900
- risk_code
- 34-36/37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-28A
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoyl chloride, 3-chloro-: ACTIVE
Applications
Uses3-Chlorobenzoyl Chloride is used in the synthesis of isoquinoline derivatives as potent CRTH2 antagonists in treatment of allergies. Also used in the synthesis of anticancer 2-phenzainamine derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
298 records
Compound notes
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