5-Nitro-1,3-benzenediamine

HCID 21134

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5042-55-7
Standard SMILES: Nc1cc(N)cc([N+](=O)[O-])c1
InChIKey: DFWXYHZQNLIBLY-UHFFFAOYSA-N
Molecular formula: C6H7N3O2
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.05382646

Names & identifiers

Preferred name: 5-Nitro-1,3-benzenediamine
IUPAC: 5-nitrobenzene-1,3-diamine
English name: 3,5-DIAMINONITROBENZENE
Molecular formula: C6H7N3O2
Molecular weight: 153.14

Names & synonyms

5042-55-71,3-Benzenediamine, 5-nitro-m-Phenylenediamine, 5-nitro-5-NITRO-1,3-BENZENEDIAMINENSC 283HSDB 6244EINECS 225-737-7NSC 166388DTXSID70636873,5Diaminonitrobenzene1,3Diamino5nitrobenzene1Nitro3,5diaminobenzene

Show more names

AKOS BC-00855-nitro-3-benzenediamine5-nitro-m-phenylenediamin1-Nitro-3,5-diaminobenzene1,3-Diamino-5-nitrobenzene3,5-Diamino-1-nitrobenzene

5Nitrobenzene1,3diaminemPhenylenediamine, 5nitroRefChem:5373691,3Benzenediamine, 5nitroDTXCID50408395-Nitrobenzene-1,3-diamine3,5-Diaminonitrobenzene5-nitro-m-phenylenediamine

Database identifiers

CAS: 5042-55-7
PubChem CID: 21134
DTXSID: DTXSID7063687
UNII: 0O8F5J46MV
EC Number: 225-737-7
Nikkaji: J80.943H

Properties

Computed structural properties

XLogP: 1.4
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: 146

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

Physicochemical properties

Melting point: 159 °C · 159 °C
Boiling point: 427 · 427.0±25.0 °C(Predicted)
Density: 1.446 · 1.446±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 3.03 · 3.03±0.10(Predicted)
Appearance: Brown to reddish brown Solid
FDA UNII: 0 O8F5J46MV · 0O8F5J46MV
EPA Substance Registry System: 1 · 1,3-Benzenediamine, 5-nitro- (5042-55-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
TSCA: TSCA listed
HazardClass: IRRITANT
Hazardous Substances Data: 5042 · 5042-55-7(Hazardous Substances Data)

Safety & regulation

Hazard information

Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB]

Special Reports · 1 item

EVIDENCE IS GIVEN SUPPORTING TESTING OF THE CLASS OF COMPOUNDS PHENYLENEDIAMINES FOR THEIR TOXIC EFFECTS ON HUMAN HEALTH AND THE ENVIRONMENT. THE RESULTS OF TOXICITY TESTING OF 22 COMPOUNDS ARE TABULATED AS ARE THE EFFECTS FOR WHICH TESTING IS BEING CONSIDERED FOR 13 COMPOUNDS, AND THE USES OR POTENTIAL USES OF 47 PHENYLENEDIAMINES.[UNITED STATES EPA; PHENYLENEDIAMINES; RESPONSE TO INTERAGENCY TESTING COMMITTEE; FED REGIST 47(5) 973 (1982)]