CAS 658-93-5 (3,4-Difluorophenyl)acetic acid (HCID 69571)

Overview

structure in first source

Names & identifiers

Preferred name: (3,4-Difluorophenyl)acetic acid
IUPAC: 2-(3,4-difluorophenyl)acetic acid
English name: 3,4-Difluorophenylacetic acid
Molecular formula: C8H6F2O2
Molecular weight: 172.13

Names & synonyms

3,4-Difluorophenylacetic acid658-93-5(3,4-difluorophenyl)acetic acidDTXSID502159857J37J4W2L6RefChem:4860403,4-DFAADTXCID80138476211-527-22-(3,4-difluorophenyl)acetic acidBenzeneacetic acid, 3,4-difluoro-MFCD00010002

Show more names

Acid 3,4-difluoroRARECHEM AL BO 02502-flurobenzyl alcoholSitagliptin Impurity 1203,4-DifluorophenylaceticAcid>3,4-Difluorophenylaceticacid98%3,4-Difluorophenylacetic acid 98%

3,4-DIFLUOROBENZENEACETIC ACIDEINECS 211-527-2SCHEMBL154429(3,4-difluoro-phenyl)-acetic acidSBB063735STK8915503,4-Difluorophenylacetic acid, 98%AKOS001476246

Database identifiers

CAS: 658-93-5
PubChem CID: 69571
DTXSID: DTXSID50215985
UNII: 7J37J4W2L6
EC Number: 211-527-2
Nikkaji: J205.954A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 46 · 46-50 °C (lit.)
Boiling point: 219 °C · 219°C (rough estimate)
Density: 1.301 · 1.3010 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: powder to crystaline
pka: 4.06 · 4.06±0.10(Predicted)
color: White to Almost white
BRN: 2577768 · 2577768
InChI: 1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: YCAKYFIYUHHCKW-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(F)c(F)c1
CAS DataBase Reference: 658 · 658-93-5(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3,4-Difluorophenylacetic acid(658-93-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesThe separation of five positional isomers from 3,4-difluorophenylacetic acid has been investigated using normal- and reversed-phase HPLC, capillary zone electrophoresis, gas chromatography and supercritical fluid chromatography.

General DescriptionThe separation of five positional isomers from 3,4-difluorophenylacetic acid has been investigated using normal- and reversed-phase HPLC, capillary zone electrophoresis, gas chromatography and supercritical fluid chromatography.