CAS 10397-30-5 4-Methyl-3-nitrobenzoyl chloride (HCID 66323)

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Basic information

CAS: 10397-30-5
Standard SMILES: Cc1ccc(C(=O)Cl)cc1[N+](=O)[O-]
InChIKey: DXMHBBURYDVYAI-UHFFFAOYSA-N
Molecular formula: C8H6ClNO3
Average molar mass: 199.59 g/mol
Monoisotopic mass: 199.00362073

Names & identifiers

Preferred name: 4-Methyl-3-nitrobenzoyl chloride
IUPAC: 4-methyl-3-nitrobenzoyl chloride
English name: 4-Methyl-3-nitrobenzoyl chloride
Molecular formula: C8H6ClNO3
Molecular weight: 199.59

Names & synonyms

4-Methyl-3-nitrobenzoyl chloride10397-30-53-Nitro-p-toluyl chlorideEINECS 233-858-1Benzoyl chloride, 4-methyl-3-nitro-DTXSID20146171RefChem:99777DTXCID4068662233-858-1DXMHBBURYDVYAI-UHFFFAOYSA-N4-Methyl-3-nitrobenzoylchloride3-Nitro-p-toluoyl chloride

Show more names

SKL1285TIMTEC-BB SBB0079674-Methyl-3-nitrobenz3-NITRO-4-METHYLBENZOYLCHLORIDE4-METHYL-3-NITROBENZOYL CHLORIDE 99%4-METHYL-3-NITROBENZOYL CHLORIDE / 3-NITRO-P-TOLUYL CHLORIDE

MFCD000357474-methyl-3-nitro-benzoyl chloridep-Methyl-m-nitrobenzoylchloridSCHEMBL242546YRS5H97K47SCHEMBL302705764-methyl-3 nitrobenzoyl chlorideSBB007967

Database identifiers

CAS: 10397-30-5
PubChem CID: 66323
DTXSID: DTXSID20146171
UNII: YRS5H97K47
EC Number: 233-858-1
Nikkaji

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 20 · 20-21 °C(lit.)
Boiling point: 185 °C36 · 185 °C36 mm Hg(lit.)
Density: 1.37 g/mL · 1.37 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.581(lit.)
Flash point: 230 °F · >230 °F
form: liquid
InChI: 1S/C8H6ClNO3/c1-5-2-3-6(8(9)11)4-7(5)10(12)13/h2-4H,1H3
InChIKey: DXMHBBURYDVYAI-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1[N+]([O-])=O)C(Cl)=O
CAS DataBase Reference: 10397 · 10397-30-5(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4-Methyl-3-nitrobenzoyl chloride(10397-30-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
hs_code: 2916399090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications · 2 items

Uses4-Methyl-3-nitrobenzoyl chloride was used in the synthesis of 4-amino-1,5-naphthalenedisulphonate acid monosodium salt, an intermediate employed in the synthesis of modified suramin molecule.It may be used in the synthesis of the following:benzophenone derivativesubstituted 3-amino-4-methyl-N-phenylbenzamideretroamide4-methyl-3-nitro-N-phenylbenzamide

General Description4-Methyl-3-nitrobenzoyl chloride is a benzoyl chloride derivative. It has been reported to be synthesized from 4-methyl-3-nitrobenzoic acid.