2,6-Difluorophenylacetic acid

HCID 123585

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Basic information

CAS: 85068-28-6
Standard SMILES: O=C(O)Cc1c(F)cccc1F
InChIKey: FUGDCKXBUZFEON-UHFFFAOYSA-N
Molecular formula: C8H6F2O2
Average molar mass: 172.13 g/mol
Monoisotopic mass: 172.03358587

Names & identifiers

Preferred name: 2,6-Difluorophenylacetic acid
IUPAC: 2-(2,6-difluorophenyl)acetic acid
English name: 2,6-Difluorophenylacetic acid
Molecular formula: C8H6F2O2
Molecular weight: 172.13

Names & synonyms

2,6-Difluorophenylacetic acid85068-28-6Benzeneacetic acid, 2,6-difluoro-EINECS 285-289-32,6-Difluorobenzeneacetic acidDTXSID10234132RefChem:445567DTXCID10156623285-289-32-(2,6-difluorophenyl)acetic acid(2,6-Difluorophenyl)acetic acidMFCD00010001

Show more names

Acid 2,6-difluoroTIMTEC-BB SBB006631RARECHEM AL BO 02492,6-DifluorophenylaceticAcid>2,6-Difluorophenylaceticacid97%2,6-Difluorophenylacetic acid,99%2,6-Difluorophenylacetic acid 97%

2,6-Difluorophenylacetic acid, 97%PS-86762,6-Difluoro-benzene acetic acidEN300-100653Q633929372,6-DifluorophenylaceticacidY45QQ4KF4U2-(2,6-difluorophenyl)ace

Database identifiers

CAS: 85068-28-6
PubChem CID: 123585
DTXSID: DTXSID10234132
UNII: Y45QQ4KF4U
EC Number: 285-289-3
Nikkaji: J236.442E

Properties

Computed structural properties

XLogP: 1.5
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: 162

Physicochemical properties

Melting point: 100 · 100-102 °C (lit.)
Boiling point: 219 °C · 219°C (rough estimate)
Density: 1.301 · 1.3010 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 3.73 · 3.73±0.10(Predicted)
form: powder to crystal
color: White to Almost white
BRN: 3650109 · 3650109
InChI: InChI=1S/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey: FUGDCKXBUZFEON-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=C(F)C=CC=C1F
CAS DataBase Reference: 85068 · 85068-28-6(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2,6-Difluorophenylacetic acid(85068-28-6)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 305 · P305+P351+P338-P261-P280a-P304+P340-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.