CAS 7428-91-3 2-Dibenzothiophenamine (HCID 298442)

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Basic information

CAS: 7428-91-3
Standard SMILES: Nc1ccc2sc3ccccc3c2c1
InChIKey: ICMMJWDNKMITSS-UHFFFAOYSA-N
Molecular formula: C12H9NS
Average molar mass: 199.27 g/mol
Monoisotopic mass: 199.04557029

Names & identifiers

Preferred name: 2-Dibenzothiophenamine
IUPAC: dibenzothiophen-2-amine
English name: 2-Dibenzothiophenamine
Molecular formula: C12H9NS
Molecular weight: 199.27

Names & synonyms

2-Dibenzothiophenamine7428-91-3dibenzo[b,d]thiophen-2-amineDTXSID50305375Dibenzo(b,d)thiophen-2-amineRefChem:471290DTXCID00256505836-098-4dibenzothiophen-2-amine2-aminodibenzothiopheneMFCD00995227NSC170576

Show more names

NSC 170576Dibenzothiophene-2-aminedibenzenebenzo[b,d]thiophene-2-amine

2-aminodibenzthiopheneSCHEMBL5110289CHEMBL5172377SCHEMBL29474205ICMMJWDNKMITSS-UHFFFAOYSA-N8-thiatricyclo[7.4.0.0?,?]trideca-1(9),2(7),3,5,10,12-hexaen-4-amineAKOS030524729NSC-170576

Database identifiers

CAS: 7428-91-3
PubChem CID: 298442
DTXSID: DTXSID50305375
ChEMBL: CHEMBL5172377
EC Number: 836-098-4
Nikkaji: J467.077I

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 54.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 133 · 133-135 °C(Solv: methanol (67-56-1))
Boiling point: 413.2 · 413.2±18.0 °C(Predicted)
Density: 1.333 · 1.333±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 4.12 · 4.12±0.30(Predicted)
form: powder to crystal
color: Light yellow to Brown to Dark green
InChI: InChI=1S/C12H9NS/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2
InChIKey: ICMMJWDNKMITSS-UHFFFAOYSA-N
SMILES: C12=CC=C(N)C=C1C1=CC=CC=C1S2
CAS DataBase Reference: 7428 · 7428-91-3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2937.29.9095
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313