CAS 53981-24-1 2-Amino-5-fluorophenol (HCID 185763)

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Basic information

CAS: 53981-24-1
Standard SMILES: Nc1ccc(F)cc1O
InChIKey: IIDUNAVOCYMUFB-UHFFFAOYSA-N
Molecular formula: C6H6FNO
Average molar mass: 127.12 g/mol
Monoisotopic mass: 127.04334198

Names & identifiers

Preferred name: 2-Amino-5-fluorophenol
IUPAC: 2-amino-5-fluorophenol
English name: 2-AMINO-5-FLUOROPHENOL
Molecular formula: C6H6FNO
Molecular weight: 127.12

Names & synonyms

2-Amino-5-fluorophenolRefChem:464602640-241-453981-24-14-Fluoro-2-hydroxyanilinePhenol, 2-amino-5-fluoro-MFCD006717592-amino-5-fluoro-phenol(4-Fluoro-2-hydroxyphenyl)amine; 4-Fluoro-2-hydroxyaniline; 5-Fluoro-2-aminophenol;2-Amino-5-flourophenol2-amino-5-fluor-phenol2-amino-5-fluoro phenol

Show more names

EOS-614332-AMINO-5-FLUOROPHEN5-Fluoro-2-aMinophenol2-azanyl-5-fluoro-phenol2-Amino-5-fluorophenol98%2- aMino-5-difluoro phenol2-Amino-5-fluorophenol 98%

5-fluoro 2-amino phenol2-hydroxy 4-fluoro anilineSCHEMBL102227orb1224749orb1308815SCHEMBL10763943DTXSID70202291IIDUNAVOCYMUFB-UHFFFAOYSA-N

Database identifiers

CAS: 53981-24-1
PubChem CID: 185763
DTXSID: DTXSID70202291
EC Number: 640-241-4
Nikkaji: J600.839I

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 99

Physicochemical properties

Melting point: 38 °C · 38°C
Boiling point: 246.1 · 246.1±25.0 °C(Predicted)
Density: 1.347 · 1.347±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: DMSO, Methanol
pka: 8.76 · 8.76±0.10(Predicted)
form: Solid
color: Dark Beige
Water Solubility: Slightly soluble in water.
Sensitive: Air Sensitive
InChI: InChI=1S/C6H6FNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
InChIKey: IIDUNAVOCYMUFB-UHFFFAOYSA-N
SMILES: C1(O)=CC(F)=CC=C1N
CAS DataBase Reference: 53981 · 53981-24-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

Safety data

hs_code: 29089990
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H302-H312-H315-H319-H335
Precautionary statements: P280h-P305+P351+P338-P312

Chemistry & industry

Applications · 1 item

Uses2-Amino-5-fluorophenol is a fluoroaniline metabolite. 2-Amino-5-fluorophenol is used as organic intermediate. To synthesize the intermediate (2-amino-5-fluorophenol-N, N, O-triacetic acid trimethyl ester) of indicator which used in the determination Mg2+ by NMR, three feasible reactions were experimentally carried out, such as alkaline hydrolysis, catalytic hydrogenation and esterification.