CAS 21582-44-5 (2-Aminothiophen-3-yl)(phenyl)methanone (HCID 644720)

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Basic information

CAS: 21582-44-5
Standard SMILES: Nc1sccc1C(=O)c1ccccc1
InChIKey: VXIMIQNIBMDZCM-UHFFFAOYSA-N
Molecular formula: C11H9NOS
Average molar mass: 203.26 g/mol
Monoisotopic mass: 203.04048491

Names & identifiers

Preferred name: (2-Aminothiophen-3-yl)(phenyl)methanone
IUPAC: (2-aminothiophen-3-yl)-phenylmethanone
English name: (2-Amino-3-thienyl)(phenyl)methanone
Molecular formula: C11H9NOS
Molecular weight: 203.26

Names & synonyms

21582-44-5(2-AMINOTHIOPHEN-3-YL)(PHENYL)METHANONEDTXSID50349395RefChem:205779DTXCID90300465(2-amino-3-thienyl)(phenyl)methanone3-benzoylthiophen-2-amine(2-aminothiophen-3-yl)-phenylmethanone2-Amino-3-benzoylthiopheneMFCD01927388(2-Amino-thiophen-3-yl)-phenyl-methanone(2-amino-3-thienyl)-phenyl-methanone

Show more names

(2-aminothien-3-yl)(phenyl)methanoneMethanone, (2-amino-3-thienyl)phenyl-(2-amiNAthiophen-3-yl)(phenyl)methaNAneJR-6481, (2-Aminothiophen-3-yl)(phenyl)methanone, 97%

MLS000071577Oprea1_069663Oprea1_2264472-Amino-3-benzoyl-thiopheneCHEMBL292368SCHEMBL1424722VXIMIQNIBMDZCM-UHFFFAOYSA-N2-amino(3-thienyl) phenyl ketone

Database identifiers

CAS: 21582-44-5
PubChem CID: 644720
DTXSID: DTXSID50349395
ChEMBL: CHEMBL292368

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 71.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 213

Physicochemical properties

Melting point: 149 · 149-151°
Boiling point: 397 · 397.0±27.0 °C(Predicted)
Density: 1.275 · 1.275±0.06 g/cm3(Predicted)
pka: -1.39 · -1.39±0.10(Predicted)
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, 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.