Basic information
- CAS
102093-68-5- Standard SMILES
Cc1cc(CS)c(N)c(CS)c1N- InChIKey
JTBAOJVLBMPVBV-UHFFFAOYSA-N- Molecular formula
- C9H14N2S2
- Average molar mass
- 214.4 g/mol
- Monoisotopic mass
- 214.0598408
Names & identifiers
- Preferred name
- [2,4-Diamino-5-methyl-3-(sulfanylmethyl)phenyl]methanethiol
- IUPAC
- [2,4-diamino-5-methyl-3-(sulfanylmethyl)phenyl]methanethiol
- English name
- 1,3-Benzenediamine, 4-methyl-2,6-bis(methylthio)-
- Molecular formula
- C9H14N2S2
- Molecular weight
- 214.35
Names & synonyms
[2,4-diamino-5-methyl-3-(sulfanylmethyl)phenyl]methanethiol6-Methyl-2,4-di(methylthio)-1,3-benzenediamineSCHEMBL261835DTXSID108693672,4-Diamino-3,5-dimethylthiotolueneNS00122658E72191(2,4-Diamino-5-methyl-1,3-phenylene)dimethanethiol3,5-Bis(methylthio)-2,4-toluenediamine4-methyl-2,6-bis(methylthio)benzene-1,3-diamine2,6-bis(methylthio)-4-methyl-1,3-benzenediamine4-METHYL-2,6-BIS(METHYLTHIO)-1,3-BENZENEDIAMINE
Show more names
2,4-Bis(methylthio)-6-methyl-1,3-phenylenediamine1,3-Benzenediamine, 4-methyl-2,6-bis(methylthio)-
Database identifiers
- CAS
102093-68-5- PubChem CID
- 113602
- DTXSID
DTXSID10869367
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Boiling point
- 318.1 · 318.1±42.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 3.18 · 3.18±0.10(Predicted)
- EPA Substance Registry System
- 1 · 1,3-Benzenediamine, 4-methyl-2,6-bis(methylthio)- (102093-68-5)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 317 · H317-H400-H410-H411-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P273-P391-P501-P273-P391-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
- RIDADR
- 2810 · 2810
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- ridadr
- 2810
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H317-H400-H410-H411-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P273-P391-P501-P273-P391-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Suppliers5 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
湖南秉航新材料有限公司85521272 18932438858 · [email protected]
上海凯为化学科技有限公司021-58461859 15821823057 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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