Basic information
- CAS
38818-50-7- Standard SMILES
O=C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
IWLGXPWQZDOMSB-UHFFFAOYSA-N- Molecular formula
- C7H3Cl2NO3
- Average molar mass
- 220.01 g/mol
- Monoisotopic mass
- 218.94899832
Names & identifiers
- Preferred name
- 4-Chloro-3-nitrobenzoyl chloride
- IUPAC
- 4-chloro-3-nitrobenzoyl chloride
- English name
- 4-Chloro-3-nitrobenzoyl chloride
- Molecular formula
- C7H3Cl2NO3
- Molecular weight
- 220.01
Names & synonyms
4-Chloro-3-nitrobenzoyl chloride38818-50-73-nitro-4-chlorobenzoyl chlorideBenzoyl chloride, 4-chloro-3-nitro-R7LXB7YNM5EINECS 254-133-6DTXSID80192078RefChem:98448DTXCID90114569254-133-6IWLGXPWQZDOMSB-UHFFFAOYSA-N4-Chloro-3-nitrobenzoylchloride
Show more names
ART-CHEM-BB B0224323-NITRO-4-CHLOROBENZOYLCHLORIDE4-Chloro-3-nitrobenzoyl chloride,98%4-Chloro-3-nitrobenzoyl chloride,96%4-CHLORO-3-NITROBENZOYL CHLORIDE 90%3-Nitro-4-chlorobenzoic acid chloride
MFCD00035743UNII-R7LXB7YNM5SCHEMBL9227144-chloro-3-nitro-benzoylchloride4-chloro-3-nitro-benzoyl chlorideTIMTEC-BB SBB006725AKOS B022432ATTERCOP-CHM AT106925
Database identifiers
- CAS
38818-50-7- PubChem CID
- 123477
- DTXSID
DTXSID80192078- UNII
- R7LXB7YNM5
- EC Number
- 254-133-6
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Melting point
- 47 · 47-54 °C(lit.)
- Boiling point
- 301.7 · 301.7±22.0 °C(Predicted)
- Density
- 1.5741 · 1.5741 (rough estimate)
- refractive index
- 1.614 · 1.6140 (estimate)
- Flash point
- 230 °F · 230 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Chloroform (Slightly)
- form
- powder
- color
- White
- Stability
- Stable, but may be air and moisture sensitive. Incompatible with strong oxidizing agents.
- InChI
- 1S/C7H3Cl2NO3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H
- InChIKey
- IWLGXPWQZDOMSB-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cc(ccc1Cl)C(Cl)=O
- CAS DataBase Reference
- 38818 · 38818-50-7(CAS DataBase Reference)
- FDA UNII
- 7 LXB7YNM5 · R7LXB7YNM5
Safety & regulation
GHS classification
GHS Classification
Danger
H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (20%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29163900
- risk_code
- 34-21
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-36/37/39-45-25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H314
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Skin Corr. 1B
Chemistry & industry
Applications
Uses4-Chloro-3-nitrobenzoyl chloride may be employed as acylation reagent for the Friedel-Crafts acylation of activated benzenes such as anisole, veratrole and 1,4-dimethoxybenzene. It may be employed for the synthesis of 4-chloro-4-methoxy-3-nitrobenzophenone. It may be employed as acylation reagent for the acylation reaction of the deactivated amines (2- aminopyrimidine, aminopyrazine).
General Description4-Chloro-3-nitrobenzoyl chloride is an acid halide.
Upstream & downstream products
Downstream products
Suppliers72 total
格林斯柏生物科技（江苏）有限公司0523-87726088 13705266400 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Related reactions
107 records
Compound notes
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