CAS 70977-72-9 3-Amino-2-hydroxyacetophenone (HCID 459294)

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Basic information

CAS: 70977-72-9
Standard SMILES: CC(=O)c1cccc(N)c1O
InChIKey: NLLYXOVHEQVWJF-UHFFFAOYSA-N
Molecular formula: C8H9NO2
Average molar mass: 151.16 g/mol
Monoisotopic mass: 151.06332853

Names & identifiers

Preferred name: 3-Amino-2-hydroxyacetophenone
IUPAC: 1-(3-amino-2-hydroxyphenyl)ethanone
English name: 3-Amino-2-hydroxyacetophenone
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

3-Amino-2-HydroxyacetophenoneRefChem:49703870977-72-91-(3-amino-2-hydroxyphenyl)ethanone3'-Amino-2'-hydroxyacetophenoneEthanone, 1-(3-amino-2-hydroxyphenyl)-1-(3-amino-2-hydroxyphenyl)ethan-1-oneMFCD034285661-(3-amino-2-hydroxy-phenyl)ethanoneAKOS006278372AC-8264SY022839

Show more names

2'-Hydroxy-3'-aminoacetophenone1-(3-aMinophenyl)-2-hydroxyethan-1-one3-Amino-2-hydroxybenzophenone (Pranlukast)3'-Amino-2'-hydroxyacetophenone (Pranlukast)Ethanone, 1-(3-amino-2-hydroxyphenyl)- (9CI)3′-Amino-2′-hydroxyacetophenone, CAS 70977-72-93'-Amino-2'-hydroxyacetophenone CAS NO.70977-72-9

3-Amino-2-hydroxy acetophenone3-AminoC2-HydPranlukast Impurity 31-(3-amino-2-hydroxy-phenyl)-ethanoneFT-0648953SCHEMBL33787873-AminoC2-Hydroxy AcetophenoneCHEMBL5561703

Database identifiers

CAS: 70977-72-9
PubChem CID: 459294
DTXSID: DTXSID70332628
ChEMBL: CHEMBL5561703
EC Number: 676-239-5
Nikkaji: J35.852E

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 95 · 95-96 °C
Boiling point: 287.2 · 287.2±25.0 °C(Predicted)
Density: 1.242 · 1.242±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.95 · 9.95±0.10(Predicted)
Appearance: Yellow to brown Solid
InChI: InChI=1S/C8H9NO2/c1-5(10)6-3-2-4-7(9)8(6)11/h2-4,11H,9H2,1H3
InChIKey: NLLYXOVHEQVWJF-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC(N)=C1O)C
CAS DataBase Reference: 70977 · 70977-72-9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses3-Amino-2-hydroxyacetophenone is an important intermediate in the synthesis of profenofosil, and its synthesis has significant application value in the research of new drugs.