Basic information
- Standard SMILES
O=C(Cl)c1cccc([N+](=O)[O-])c1- InChIKey
NXTNASSYJUXJDV-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO3
- Average molar mass
- 185.56 g/mol
- Monoisotopic mass
- 184.98797067
Overview
M-nitrobenzoyl chloride is a yellow to brown liquid. Unstable at room temperatures; requires refrigeration when not in use.
Names & identifiers
- Preferred name
- Benzoyl chloride, 3-nitro-
- IUPAC
- 3-nitrobenzoyl chloride
- English name
- m-Nitrobenzoyl chloride
- Molecular formula
- C7H4ClNO3
- Molecular weight
- 185.56
Names & synonyms
Show more names
Database identifiers
- CAS
121-90-4- PubChem CID
- 8495
- DTXSID
DTXSID9025740- ChEMBL
CHEMBL1517721- UNII
- QAX5Y35ZPW
- EC Number
- 204-505-9
- Nikkaji
- J36.096A
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
- 12
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 31 · 31-34 °C(lit.)
- Boiling point
- 275 · 275-278 °C(lit.)
- Density
- 1.42 · 1.42
- refractive index
- 1.581 · 1.5810 (estimate)
- Flash point
- 230 °F · >230 °F
- solubility
- soluble in Ether,Benzene,Toluene
- form
- Low Melting Solid
- color
- Brown
- Specific Gravity
- 1.59 · 1.59
- Water Solubility
- decomposes
- Sensitive
- Moisture Sensitive
- BRN
- 777186 · 777186
- InChI
- 1S/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H
- InChIKey
- NXTNASSYJUXJDV-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(c1)C(Cl)=O
- CAS DataBase Reference
- 121 · 121-90-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · Benzoyl chloride, 3-nitro-(121-90-4)
- EPA Substance Registry System
- m-Nitrobenzoyl chloride (121-90-4)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 312 · H312-H314
- Precautionary statements
- 260 · P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- C
- Risk Statements
- 5 · 5-21-34-37
- Safety Statements
- 26 · 26-36/37/39-45-7/9-38
- RIDADR
- 2923 · UN 2923 8/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 6646000 · DM6646000
- F
- 9 · 9-19-21
- Hazard Note
- Corrosive
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29163900 · 29163900
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 DermalEye · Acute Tox. 4 DermalEye Dam. 1Skin Corr. 1B
Safety & regulation
GHS classification
GHS Classification
Danger
H311 (89.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]
P260, P262, P264, P264+P265, P270, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P361+P364, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Health Hazards
ACUTE/CHRONIC HAZARDS: This chemical is unstable at room temperature or when exposed to sources of ignition. When heated to decomposition it emits highly toxic fumes. It will react with water or steam to produce toxic and corrosive fumes. (NTP, 1992)
Reactivity Profile
M-NITROBENZOYL CHLORIDE is incompatible with bases (including amines), with strong oxidizing agents, and with alcohols. May react with reducing agents. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Safety data
- F
- 9-19-21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DM6646000
- ridadr
- UN 2923 8/PG 3
- hs_code
- 29163900
- risk_code
- 5-21-34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-7/9-38
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H312-H314
- Hazard Classifications
- Acute Tox. 4 DermalEye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
UsesManufacture of dyes for fabrics and color photography, intermediate in preparation of pharmaceuticals.
Uses3-Nitrobenzoyl Chloride is an useful building block reagent in the preparation of organic compounds of research interest.
Uses3-Nitrobenzoyl chloride was used in the synthesis of 3-aminobenzamide. It was also used to synthesize potential carbocyclic minor groove binders.
General DescriptionYellow to brown liquid. Unstable at room temperatures; requires refrigeration when not in use.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers29 total
Related reactions
Linked notes
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