4-chloro-2-nitro-N-phenylaniline

HCID 85511

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Basic information

CAS: 16611-15-7
Standard SMILES: O=[N+]([O-])c1cc(Cl)ccc1Nc1ccccc1
InChIKey: GYOVQZDXSHTPBS-UHFFFAOYSA-N
Molecular formula: C12H9ClN2O2
Average molar mass: 248.66 g/mol
Monoisotopic mass: 248.0352552

Names & identifiers

Preferred name: 4-chloro-2-nitro-N-phenylaniline
IUPAC: 4-chloro-2-nitro-N-phenylaniline
English name: 4-chloro-2-nitro-N-phenylaniline
Molecular formula: C12H9ClN2O2
Molecular weight: 248.67

Names & synonyms

4-Chloro-2-nitro-N-phenylanilineDISPERSE YELLOW 26Benzenamine, 4-chloro-2-nitro-N-phenyl-H52PM8WW87(4-Chloro-2-nitro-phenyl)-phenyl-amineEINECS 240-660-9NSC-403663C.I. Disperse Yellow 26AI3-00194DTXSID40168077Diphenylamine, 4-chloro-2-nitro-NSC 403663

Show more names

C.I.10348Clobazam impurity 2C.I.Disperse Yellow 26SRA Fast Golden Yellow XC.I.Disperse Yellow 26:C.I.10348

N-(4-Chloro-2-nitrophenyl)-N-phenylamineC.I. 10348RefChem:521151DTXCID8090568240-660-916611-15-74-Chloro-2-nitrodiphenylamineN-(4-Chloro-2-nitrophenyl)aniline

Database identifiers

CAS: 16611-15-7
PubChem CID: 85511
DTXSID: DTXSID40168077
ChEMBL: CHEMBL1400151
UNII: H52PM8WW87
EC Number: 240-660-9
Nikkaji: J37.806B

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 57.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 264

Experimental & physicochemical properties

Solubility<0.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 59 · 59-61 °C
Boiling point: 366.4 · 366.4±32.0 °C(Predicted)
Density: 1.387 · 1.387±0.06 g/cm3(Predicted)
pka: -3.9 · -3.90±0.40(Predicted)
InChI: InChI=1S/C12H9ClN2O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H
InChIKey: GYOVQZDXSHTPBS-UHFFFAOYSA-N
SMILES: C1(NC2=CC=CC=C2)=CC=C(Cl)C=C1[N+]([O-])=O
FDA UNII: 52 PM8WW87 · H52PM8WW87
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P