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Basic information
- CAS
75190-55-5- Standard SMILES
Nc1cccc(N=C=S)c1- InChIKey
WVVXNESNQXEEQV-UHFFFAOYSA-N- Molecular formula
- C7H6N2S
- Average molar mass
- 150.2 g/mol
- Monoisotopic mass
- 150.02516937
Names & identifiers
- Preferred name
- Benzenamine, 3-isothiocyanato-
- IUPAC
- 3-isothiocyanatoaniline
- English name
- Benzenamine, 3-isothiocyanato- (9CI)
- Molecular formula
- C7H6N2S
- Molecular weight
- 150.2
Names & synonyms
3-IsothiocyanatobenzenamineBENZENAMINE, 3-ISOTHIOCYANATO-75190-55-5Hydrazine-carbsulfide, phenyl-DTXSID30226170RefChem:322823DTXCID301486613-isothiocyanatoanilineSCHEMBL21496250AKOS006279608DB-273789Benzenamine,3-isothiocyanato-
Show more names
Benzenamine, 3-isothiocyanato- (9CI)
Database identifiers
- CAS
75190-55-5- PubChem CID
- 53175
- DTXSID
DTXSID30226170- Nikkaji
- J73.210I
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 152
Physicochemical properties
- Melting point
- 49 · 49-51 °C
- Boiling point
- 324.3 · 324.3±25.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 3.56 · 3.56±0.10(Predicted)
Chemistry & industry
Suppliers1 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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