Basic information
- Standard SMILES
N#CSc1ccc(N)cc1- InChIKey
NJYFRQQXXXRJHK-UHFFFAOYSA-N- Molecular formula
- C7H6N2S
- Average molar mass
- 150.2 g/mol
- Monoisotopic mass
- 150.02516919
Names & identifiers
- Preferred name
- [(4-Aminophenyl)sulfanyl]formonitrile
- IUPAC
- (4-aminophenyl) thiocyanate
- English name
- 4-Aminophenyl thiocyanate
- Molecular formula
- C7H6N2S
- Molecular weight
- 150.2
Names & synonyms
Rhodan[(4-aminophenyl)sulfanyl]formonitrile((4-aminophenyl)sulfanyl)formonitrileRefChem:390143842-890-02987-46-44-aminophenyl thiocyanate4-ThiocyanatoanilineRodanThiocyanic acid, p-aminophenyl ester4-Thiocyanoanilinep-Thiocyanatoaniline
Show more names
AKOS B0290334-Thiocyanobenzenamine(4-azanylphenyl) thiocyanate(4-aminophenyl)sulfanyl]formonitrilethiocyanic acid (4-aminophenyl) esterThiocyanic acid, 4-aminophenyl ester (9CI)
p-Rhodananiline(4-aminophenyl) thiocyanate1-Amino-4-thiocyanatobenzeneAniline, p-thiocyanato-p-Thiocyano-anilineAnilinrhodanil4-ThiocyanatobenzenamineThiocyanic acid, 4-aminophenyl ester
Database identifiers
- CAS
2987-46-4- PubChem CID
- 76336
- DTXSID
DTXSID20183985- UNII
- Q83LHW6L5V
- EC Number
- 842-890-0
- Nikkaji
- J7.656B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 75.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 142 °C · 142°C
- Boiling point
- 314.5 · 314.5±25.0 °C(Predicted)
- Density
- 1.2162 · 1.2162 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- pka
- 2.94 · 2.94±0.10(Predicted)
- Water Solubility
- 0.2 g/L · 0.2g/L(temperature not stated)
- FDA UNII
- 83 LHW6L5V · Q83LHW6L5V
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H331
- Precautionary statements
- 261 · P261-P311
- RIDADR
- 2811 · 2811
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- ridadr
- 2811
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard statements
- H301-H331
- Precautionary statements
- P261-P311
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
5 records
Linked notes
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