Benzoyl chloride, 3-nitro-

HCID 8495CAS 121-90-4

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

3-Nitrobenzoyl chloride121-90-4M-NITROBENZOYL CHLORIDEBenzoyl chloride, 3-nitro-CCRIS 1186Chlorid kyseliny m-nitrobenzooveDTXSID9025740NSC 5380EINECS 204-505-9BRN 0777186Chlorid kyseliny m-nitrobenzoove [Czech]AI3-14869
Show more names
m-Nitrobenzoyl chlorLABOTEST-BB LTBB000612m-Nitrobenzoylchroride3-nitro-benzoylchloridm-nitro-benzoylchlorid1 m-Nitrobenzoyl ChloroBenzoylchloride,3-nitro-3-NitrobenzoylChloride>
3-NITROBENZOIC ACID CHLORIDEDTXCID105740meta-nitrobenzoyl chlorideRefChem:5664573-NITROBENZOIC ACID, CHLORIDE204-505-9Benzoyl chloride, m-nitro-3-Nitro-benzoyl chloride

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

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point
SolubilityDecomposes (NTP, 1992)
Flash Pointgreater than 233.6 °F (NTP, 1992)
Boiling Point527 to 532 °F at 760 mmHg (NTP, 1992)
Melting Point95 °F (NTP, 1992)
Vapor Density6.43 (NTP, 1992) - Heavier than air; will sink (Relative to Air)

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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

DOT LabelCorrosive
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health Hazards · 1 item

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)

Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity AlertsWater-Reactive
Reactivity Profile · 1 item

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

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 item

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 · 1 item

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.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

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

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoyl chloride, 3-nitro-: ACTIVE
Applications · 4 items

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.

Suppliers29 total

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
武汉欣扬瑞和化学科技有限公司18171205315; 18171205315 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
武汉市聚舜化工有限公司027-02783261126 18971318572 · [email protected]

Related reactions

389 records

Linked notes

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