CAS 51908-29-3 4-Isothiocyanatobenzenesulfonamide (HCID 521359)

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Basic information

CAS: 51908-29-3
Standard SMILES: NS(=O)(=O)c1ccc(N=C=S)cc1
InChIKey: IMDUFDNFSJWYQT-UHFFFAOYSA-N
Molecular formula: C7H6N2O2S2
Average molar mass: 214.3 g/mol
Monoisotopic mass: 213.98706943

Names & identifiers

Preferred name: 4-Isothiocyanatobenzenesulfonamide
IUPAC: 4-isothiocyanatobenzenesulfonamide
English name: 4-Isothiocyanatobenzene-1-sulfonamide
Molecular formula: C7H6N2O2S2
Molecular weight: 214.26

Names & synonyms

4-Isothiocyanatobenzenesulfonamide51908-29-3Benzenesulfonamide, 4-isothiocyanato-JA8KJ8MS2SDTXSID90199871RefChem:99521DTXCID50122362671-079-24-isothiocyanatobenzene-1-sulfonamide4-Isothiocyanatobenzene sulfonamideMFCD00079768C7H6N2O2S2

Show more names

4-Isothiocyatobenzenesulfomide4-Isothiocyanatobenzenesulphonamide4-Isothiocyanatobenzenesulfonamide ,98%

4-Isothiocyanato-benzenesulfonamideCHEMBL1448184-lsothiocyanatobenzenesulfonamide4-IcsaUNII-JA8KJ8MS2SSCHEMBL14765274-IsothiocyanatebenzenesulfonamideALBB-003064

Database identifiers

CAS: 51908-29-3
PubChem CID: 521359
DTXSID: DTXSID90199871
ChEMBL: CHEMBL144818
UNII: JA8KJ8MS2S
EC Number: 671-079-2
Nikkaji: J2.069.775J

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 113 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 306

Physicochemical properties

Melting point: 210 °C · 210 °C
Boiling point: 418.2 · 418.2±47.0 °C(Predicted)
Density: 1.45 · 1.45±0.1 g/cm3(Predicted)
pka: 9.79 · 9.79±0.10(Predicted)
FDA UNII: 8 KJ8MS2S · JA8KJ8MS2S
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H334-H335
Precautionary statements: 501 · P501-P261-P270-P285-P271-P264-P280-P342+P311-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P310+P330-P304+P340+P312-P403+P233-P405
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2811 · 2811
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (92.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Sens. 1 (92.7%)

Safety data

ridadr: 2811
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS08
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H301-H315-H319-H334-H335
Precautionary statements: P501-P261-P270-P285-P271-P264-P280-P342+P311-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P310+P330-P304+P340+P312-P403+P233-P405