2,3-Difluorophenylacetic acid

HCID 520772

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 145689-41-4
Standard SMILES: O=C(O)Cc1cccc(F)c1F
InChIKey: UXSQXUSJGPVOKT-UHFFFAOYSA-N
Molecular formula: C8H6F2O2
Average molar mass: 172.13 g/mol
Monoisotopic mass: 172.03358587

Names & identifiers

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

Names & synonyms

2,3-Difluorophenylacetic acidBenzeneacetic acid, 2,3-difluoro-2,3-DIFLUOROBENZENEACETIC ACIDDTXSID20334455RefChem:442134DTXCID30285545642-544-7145689-41-42-(2,3-difluorophenyl)acetic acid(2,3-difluorophenyl)acetic acidMFCD00040968(2,3-difluoro-phenyl)acetic acid

Show more names

Acid 2,3-difluoroRARECHEM AL BO 06302,3-DifluorophenylaceticAcid>2,3-Difluorophenylaceticacid97%2 3-DIFLUOROPHENYLACETIC ACID 97%2,3-Difluorophenylacetic acid ISO 9001：2015 REACH

AKOS005145831CS-W002195BP-12749SY005482D3889EN300-100654BCP27245FT-0609622

Database identifiers

CAS: 145689-41-4
PubChem CID: 520772
DTXSID: DTXSID20334455
EC Number: 642-544-7、927-726-9
Nikkaji: J905.528B

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: 116 · 116-119 °C (lit.)
Boiling point: 258.1 · 258.1±25.0 °C(Predicted)
Density: 1.373 · 1.373±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.81 · 3.81±0.10(Predicted)
form: Crystalline Powder
color: White to off-white
InChI: InChI=1S/C8H6F2O2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKey: UXSQXUSJGPVOKT-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(F)=C1F
CAS DataBase Reference: 145689 · 145689-41-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (83.3%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.