CAS 443-73-2 5-Fluoroindole-3-acetic acid (HCID 96750)

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Basic information

CAS: 443-73-2
Standard SMILES: O=C(O)Cc1c[nH]c2ccc(F)cc12
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
Molecular formula: C10H8FNO2
Average molar mass: 193.17 g/mol
Monoisotopic mass: 193.05390666

Names & identifiers

Preferred name: 5-Fluoroindole-3-acetic acid
IUPAC: 2-(5-fluoro-1H-indol-3-yl)acetic acid
English name: 5-Fluoroindole-3-acetic acid
Molecular formula: C10H8FNO2
Molecular weight: 193.17

Names & synonyms

5-Fluoroindole-3-acetic acid443-73-25-Fluoro-1H-indole-3-acetic acid8H8LQD3LPYNSC-88616DTXSID90196108RefChem:5357095-FI-AADTXCID60118599207-138-22-(5-fluoro-1H-indol-3-yl)acetic acid(5-fluoro-1H-indol-3-yl)acetic acid

Show more names

5-F-IAA5-Fluorindol-3-acetic acid5-Fluoroindole-3-acetic acid,98%5-FLUOROINDOLE-3-ACETIC ACID (5FIAA)

1h-indole-3-acetic acid, 5-fluoro-MFCD00056921NSC88616NSC 88616NCGC00097033-01EINECS 207-138-2UNII-8H8LQD3LPYNCIStruc1_000046

Database identifiers

CAS: 443-73-2
PubChem CID: 96750
DTXSID: DTXSID90196108
ChEMBL: CHEMBL82870
ChEBI: CHEBI:194810
UNII: 8H8LQD3LPY
EC Number: 207-138-2
Nikkaji: J196.130F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 53.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 234

Physicochemical properties

Melting point: 139 · 139-143°C
Boiling point: 417.9 · 417.9±30.0 °C(Predicted)
Density: 1.446 · 1.446±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
pka: 4.41 · 4.41±0.30(Predicted)
form: Powder
color: Off-white to pink
InChI: 1S/C10H8FNO2/c11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12H,3H2,(H,13,14)
InChIKey: GWLLOJBOPVNWNF-UHFFFAOYSA-N
SMILES: OC(=O)Cc1c[nH]c2ccc(F)cc12
CAS DataBase Reference: 443 · 443-73-2(CAS DataBase Reference)
FDA UNII: 8 H8LQD3LPY · 8H8LQD3LPY
UNSPSC Code: 12352106 · 12352106
NACRES: 32 · NA.32
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29339980
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system

Chemistry & industry

Applications

Uses5-Fluoroindole-3-acetic Acid can be used as reactant/reagent for design, synthesis, and biol. evaluation of novel tetrahydroprotoberberine derivatives as selective α1A-adrenoceptor antagonists.