Phenol, 4-amino-, 1-acetate

HCID 83783

Notes Reactions

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Basic information

CAS: 13871-68-6
Standard SMILES: CC(=O)Oc1ccc(N)cc1
InChIKey: QVJWBJWRAPJXNM-UHFFFAOYSA-N
Molecular formula: C8H9NO2
Average molar mass: 151.16 g/mol
Monoisotopic mass: 151.06332853

Names & identifiers

Preferred name: Phenol, 4-amino-, 1-acetate
IUPAC: (4-aminophenyl) acetate
English name: Phenol, 4-amino-, 1-acetate
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

13871-68-6Phenol, 4-amino-, acetate (ester)Phenol, 4-amino-, 1-acetateDTXSID8065668RefChem:172807DTXCID40344974-aminophenyl acetate4-Acetoxyaniline(4-aminophenyl) acetateMFCD086914144-aminophenylacetate4-Aminophenyl acetate hydrochloride

Show more names

2-(4-AMINOPHENYL)ACETIC ACIDH-4-APH-OHH-APH(4)-OHAKOS BBS-00006880RARECHEM AL BO 0220Paracetamol Impurity 861-Amino-4-acetoxybenzene1-Acetoxy-4-aminobenzene

CHEMBL40426SCHEMBL222240Acetic acid 4-aminophenyl esterSCHEMBL11419351Acetic acid 4-amino-phenyl esterCS-M2732NAA87168AC1885

Database identifiers

CAS: 13871-68-6
PubChem CID: 83783
DTXSID: DTXSID8065668
ChEMBL: CHEMBL40426
EC Number: 850-913-0
Nikkaji: J270.062J

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP0.45

Physicochemical properties

Melting point: 201 °C · 201 °C (dec.)(lit.)
Boiling point: 173 · 173-174 °C(Press: 14 Torr)
Density: 1.168 · 1.168±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 4.05 · 4.05±0.10(Predicted)
Appearance: Light yellow to brown Solid
CAS DataBase Reference: 13871 · 13871-68-6(CAS DataBase Reference)
EPA Substance Registry System: 4 · Phenol, 4-amino-, acetate (ester) (13871-68-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 3550000 · AF3550000
F: 13 · 13
TSCA: TSCA listed

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

F: 13
wgk: 3
tsca: TSCA listed
rtecs: AF3550000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 4-amino-, 1-acetate: INACTIVE

Applications

Uses4-Acetoxyaniline is an intermediate in the synthesis of 2,3-Dehydro Ketoconazole (D229700). 2,3-Dehydro Ketoconazole (Ketoconazole EP Impurity A) is a Ketoconazole (K186000) impurity.