2-(4-Fluorophenyl)acetic acid

HCID 9837CAS 405-50-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)Cc1ccc(F)cc1
InChIKey
MGKPFALCNDRSQD-UHFFFAOYSA-N
Molecular formula
C8H7FO2
Average molar mass
154.14 g/mol
Monoisotopic mass
154.04300768

Overview

a positron emitting tumor imaging agent; structure in first source

Names & identifiers

Preferred name
2-(4-Fluorophenyl)acetic acid
IUPAC
2-(4-fluorophenyl)acetic acid
English name
4-Fluorophenylacetic acid
Molecular formula
C8H7FO2
Molecular weight
154.14

Names & synonyms

2-(4-Fluorophenyl)acetic acidFPAA cpdRefChem:8580734-FLUOROPHENYLACETIC ACID405-50-5p-Fluorophenylacetic acid(4-Fluorophenyl)acetic acidBenzeneacetic acid, 4-fluoro-4-Fluorobenzeneacetic acidMFCD00004343Acetic acid, (p-fluorophenyl)-(p-Fluorophenyl)acetic acid
Show more names
RARECHEM AL BO 01314-FluorophenylaceticOf the acid fluoride2-(4-fluorophenyl)acetate
Ba 2821S5YJV7CAZ1(4-fluoro-phenyl)-acetic acid2-(4-fluorophenyl)-acetic acidNSC-402UNII-S5YJV7CAZ14-fluorophenyl acetic acidNSC 402

Database identifiers

CAS
405-50-5
PubChem CID
9837
DTXSID
DTXSID0059956
UNII
S5YJV7CAZ1
EC Number
206-972-4
Nikkaji
J46I

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
2
Heavy atoms
11

Experimental & physicochemical properties

DrugsPharmaceuticals -> Metabolite of Pipamperone
LogP1.6

Physicochemical properties

Melting point
81 · 81-83 °C (lit.)
Boiling point
164 °C · 164°C (2.25 torr)
Density
1.185 · 1.1850 (estimate)
Flash point
100 °C · >100°C
storage temp.
Sealed in dry,Room Temperature
pka
1 · pK1:4.25 (25°C)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H315 (98%): 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)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzeneacetic acid, 4-fluoro-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
TSCA listed
hs_code
29163900
risk_code
38-36/37/38
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, 4-fluoro-: INACTIVE

Applications

Uses4-Fluorophenylacetic acid is used as an intermediate in the production of fluorinated anesthetics.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Related reactions

244 records
New reaction record

Linked notes

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