4-Fluoromandelic acid

HCID 98068

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Basic information

CAS: 395-33-5
Standard SMILES: O=C(O)C(O)c1ccc(F)cc1
InChIKey: RWCMOQXHIDWDDJ-UHFFFAOYSA-N
Molecular formula: C8H7FO3
Average molar mass: 170.14 g/mol
Monoisotopic mass: 170.0379223

Overview

an aprepitant urinary metabolite; structure in first source

Names & identifiers

Preferred name: 4-Fluoromandelic acid
IUPAC: 2-(4-fluorophenyl)-2-hydroxyacetic acid
English name: 4-Fluoromandelic acid
Molecular formula: C8H7FO3
Molecular weight: 170.14

Names & synonyms

4-Fluoromandelic acid395-33-54-fluoro-alpha-hydroxybenzeneacetic acidDTXSID701314910RefChem:99029DTXCID501744832206-899-82-(4-fluorophenyl)-2-hydroxyacetic acid(4-Fluorophenyl)(hydroxy)acetic acidMFCD00044402p-fluoromandelic acid4-Fluoro-DL-mandelic Acid

Show more names

D1291ST54069044-fluormandelic acid

NSC73990EINECS 206-899-8SCHEMBL196919HMS1741H08AC-431PS-6578NCGC00337099-01NCI60_041621

Database identifiers

CAS: 395-33-5
PubChem CID: 98068
DTXSID: DTXSID701314910
ChEMBL: CHEMBL2003248
EC Number: 206-899-8
Nikkaji: J213.632E

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 164

Physicochemical properties

Melting point: 136 · 136-137°C
Boiling point: 322.4 · 322.4±27.0 °C(Predicted)
Density: 1.425 · 1.425±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 3.17 · 3.17±0.10(Predicted)
color: White to Almost white
optical activity: -0.4505 ° · -0.4505°(C=1.0044g/100ml MEOH)
BRN: 2211001 · 2211001
CAS DataBase Reference: 395 · 395-33-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HazardClass: IRRITANT
HS Code: 2918199890 · 2918199890

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14.3%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.3%)

Safety data

hs_code: 2918199890
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses4-Fluoromandelic acid is a polymer monomer that can be used to prepare poly(fluoromandelic acid) (PFMA), a new type of polymer containing multiple fluorine atoms in the polymer chain. The structure of the substance consists mainly of a polyester backbone decorated with p-fluorophenyl groups, with carboxyl and hydroxyl groups at the end of the polymer chain.PFMA has high hydrophobicity, low surface energy, good thermal stability, excellent dielectric properties, low water absorption and good chemical resistance[1].