CAS 3694-52-8 3-Nitro-1,2-phenylenediamine (HCID 4359525)

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Basic information

CAS: 3694-52-8
Standard SMILES: Nc1cccc([N+](=O)[O-])c1N
InChIKey: IOCXBXZBNOYTLQ-UHFFFAOYSA-N
Molecular formula: C6H7N3O2
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.05382646

Overview

an aromatic amine and nitro compound

Names & identifiers

Preferred name: 3-Nitro-1,2-phenylenediamine
IUPAC: 3-nitrobenzene-1,2-diamine
English name: 1,2-Diamino-3-nitrobenzene
Molecular formula: C6H7N3O2
Molecular weight: 153.14

Names & synonyms

3694-52-83-Nitro-1,2-phenylenediamine3-Nitro-o-phenylenediamine1,2-Benzenediamine, 3-nitro-3-Nitro-1,2-benzenediamineo-PHENYLENEDIAMINE, 3-NITRO-n-phenylenediamineWRZ63L50ZKDTXSID60190436RefChem:504460DTXCID70112927223-013-5

Show more names

3-nitro-o-phenylenediaminTIMTEC-BB SBB0040466-nitro-2-aMinoanilineIlaprazole Impurity 169

3-nitrobenzene-1,2-diamine1,2-Diamino-3-nitrobenzene2-Amino-6-nitroaniline3-Nitrophenylenediamine3-nitro-benzene-1,2-diamineMFCD000077222,3-diaminonitrobenzene2-amino-3-nitroaniline

Database identifiers

CAS: 3694-52-8
PubChem CID: 4359525
DTXSID: DTXSID60190436
UNII: WRZ63L50ZK
EC Number: 223-013-5
Nikkaji: J79.839H

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 97.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 156

Experimental & physicochemical properties

LogP1.27

Physicochemical properties

Melting point: 156 · 156-159 °C(lit.)
Boiling point: 276.04 °C · 276.04°C (rough estimate)
Density: 1.3682 · 1.3682 (rough estimate)
refractive index: 1.65 · 1.6500 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 2.02 · 2.02±0.10(Predicted)
form: Needle-Like Crystals
color: Dark red
BRN: 909344 · 909344
InChI: InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2
InChIKey: IOCXBXZBNOYTLQ-UHFFFAOYSA-N
SMILES: C1(N)=CC=CC([N+]([O-])=O)=C1N
CAS DataBase Reference: 3694 · 3694-52-8(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: ST2974000
ridadr: 2811
hs_code: 29215900
Toxicity: mic-sat 59 mmol/L ENMUDM 3,11,1981
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Nitro-o-phenylenediamine can be used as a pharmaceutical synthesis intermediate. It can be prepared by using 2,6-dinitrochlorobenzene as a reactant to prepare intermediate 2,6-dinitroaniline, which is then further reacted with sodium sulfide to obtain the final product.