Basic information
- Standard SMILES
Nc1ccc(Cl)c(N)c1.O=S(=O)(O)O- InChIKey
MQCUGDYVDRIJAG-UHFFFAOYSA-N- Molecular formula
- C6H9ClN2O4S
- Average molar mass
- 240.67 g/mol
- Monoisotopic mass
- 239.99715545
Names & identifiers
- Preferred name
- 4-Chloro-1,3-benzenediamine sulfate
- IUPAC
- 4-chlorobenzene-1,3-diamine;sulfuric acid
- English name
- 4-chlorobenzene-1,3-diammonium sulphate
- Molecular formula
- C6H9ClN2O4S
- Molecular weight
- 240.66466
Names & synonyms
1,3-Benzenediamine, 4-chloro-, sulfate (1:1)68239-80-5HSDB 62364-CHLORO-1,3-BENZENEDIAMINE SULFATEm-Phenylenediamine,4-chloro-, sulfateE060V05K37DTXSID50713394-Chlorobenzene-1,3-diamine sulphate (1:1)EINECS 269-474-64-CHLOROBENZENE-1,3-DIAMMONIUM SULFATE4-CHLORO-1,3-BENZENEDIAMINE SULFATE [HSDB]RefChem:520710
Show more names
4-chlorobenzene-1,3-diammonium sulphate
DTXCID2045789mPhenylenediamine, 4chloro, sulfate4Chlorobenzene1,3diamine sulphate (1:1)1,3Benzenediamine, 4chloro, sulfate (1:1)EINECS 275-574-04-Chlorobenzene-1,3-diamine sulphate71501-45-6SCHEMBL8638598
Database identifiers
- CAS
68239-80-5、71501-45-6- PubChem CID
- 50109
- DTXSID
DTXSID5071339- UNII
- E060V05K37
- EC Number
- 269-474-6、275-574-0
Properties
Computed structural properties
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 178
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Amines, Aromatic
Physicochemical properties
- FDA UNII
- 60 V05K37 · E060V05K37
- EPA Substance Registry System
- 1 · 1,3-Benzenediamine, 4-chloro-, sulfate (1:1) (68239-80-5)
- TSCA
- TSCA listed
- Hazardous Substances Data
- 68239 · 68239-80-5(Hazardous Substances Data)
Safety & regulation
Hazard information
Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] See 4-Chloro-m-phenylenediamine.
Special Reports
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)]
Toxicology
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Human Toxicity ExcerptsPOTENTIAL METHEMOGLOBIN FORMER
Safety data
- tsca
- TSCA listed
- Hazardous Substances Data
- 68239-80-5(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenediamine, 4-chloro-, sulfate (1:1): INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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