Basic information
- CAS
4659-45-4- Standard SMILES
O=C(Cl)c1c(Cl)cccc1Cl- InChIKey
JBLIDPPHFGWTKU-UHFFFAOYSA-N- Molecular formula
- C7H3Cl3O
- Average molar mass
- 209.5 g/mol
- Monoisotopic mass
- 207.92494776
Names & identifiers
- Preferred name
- 2,6-Dichlorobenzoyl chloride
- IUPAC
- 2,6-dichlorobenzoyl chloride
- English name
- 2,6-Dichlorobenzoyl chloride
- Molecular formula
- C7H3Cl3O
- Molecular weight
- 209.46
Names & synonyms
2,6-Dichlorobenzoyl chloride4659-45-4Benzoyl chloride, 2,6-dichloro-DTXSID2032891394F6S81WYDTXCID0012891RefChem:83185225-102-42,6-dichlorobenzoylchlorideMFCD00000662EINECS 225-102-42,6-dichloro-benzoyl chloride
Show more names
SKL13102,6-Dichlorobenzoyl2,6-Dichlorbenzoylchlorid2,6-DICHLORBENZOYL CHLORIDEDICHLOROBENZOYLCHLORIDE(2,6-)2,6- twochloro benzoyl chloride2,6-dichlorobenzeneformylchloro
CCRIS 8617EC 225-102-42.6-dichlorobenzoylchloride2,6 dichlorobenzoyl chloride2,6-dichlorobenzoic chlorideSCHEMBL1035862, 6-dichlorobenzoyl chloride2,6-di-chlorobenzoyl chloride
Database identifiers
- CAS
4659-45-4- PubChem CID
- 78392
- DTXSID
DTXSID2032891- ChEMBL
CHEMBL1524654- UNII
- 394F6S81WY
- EC Number
- 225-102-4
- Nikkaji
- J152.930G
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 150
Physicochemical properties
- Melting point
- 15 · 15-17 °C
- Boiling point
- 142 · 142-143 °C/21 mmHg (lit.)
- Density
- 1.462 g/mL · 1.462 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.560(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- Liquid
- color
- Clear colorless to light yellow or light pink
- Water Solubility
- Miscible with alcohol, ether and acetone. Slightly miscible with heptane. Immiscible with water.
- Sensitive
- Moisture Sensitive
- BRN
- 639531 · 639531
- InChI
- InChI=1S/C7H3Cl3O/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H
- InChIKey
- JBLIDPPHFGWTKU-UHFFFAOYSA-N
- SMILES
- C(Cl)(=O)C1=C(Cl)C=CC=C1Cl
- CAS DataBase Reference
- 4659 · 4659-45-4(CAS DataBase Reference)
- FDA UNII
- 394 F6S81WY · 394F6S81WY
- NIST Chemistry Reference
- 2 · 2,6-Dichlorobenzoyl chloride(4659-45-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- Hazard Codes
- C
- Risk Statements
- 34 · 34
- Safety Statements
- 26 · 26-27-36/37/39-45
- RIDADR
- 3265 · UN 3265 8/PG 2
- WGK Germany
- 1 · 1
- F
- 10 · 10-19-21
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163900 · 29163900
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 1 B · Skin Corr. 1B
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.1% (1 of 87) of reports.
Danger
H314 (98.9%): 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 87 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzoyl chloride, 2,6-dichloro-
Status: Active Update: 28-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12172
2,6-Dichlorobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1B (98.9%)
Safety data
- F
- 10-19-21
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 1
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29163900
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-36/37/39-45
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Skin Corr. 1B
- Precautionary statements
- P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
Chemistry & industry
Applications
Uses2,6-Dichlorobenzoyl chloride acts as an important intermediate in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs. It is employed in the substrate activity screening method for the rapid development of novel substrates and their conversion into non-peptidic inhibitors of Cys and Ser proteases. It is also used in the preparation of 1-acyliridoles and (-)-aspicilin. In addition to this, it undergoes esterification of (fluoren-9-ylmethoxy)carbonyl (Fmoc)-amino acids to 4-alkoxybenzyl alcohol polystyrene.
Uses2,6-Dichlorobenzoyl chloride was used:in substrate activity screening method for the rapid development of novel substrates and their conversion into non-peptidic inhibitors of Cys and Ser proteasesin the synthesis of 1-acyliridolesin enantiocontrolled total synthesis of (-)-aspicilin
General Description2,6-Dichlorobenzoyl chloride participates in esterification of (fluoren-9-ylmethoxy)carbonyl (Fmoc)-amino acids to 4-alkoxybenzyl alcohol polystyrene.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Related reactions
294 records
Compound notes
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