2-Chloro-3,6-difluorobenzoic acid

HCID 2773530

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Basic information

CAS: 287172-74-1
Standard SMILES: O=C(O)c1c(F)ccc(F)c1Cl
InChIKey: COWJYTLVSFKOPM-UHFFFAOYSA-N
Molecular formula: C7H3ClF2O2
Average molar mass: 192.55 g/mol
Monoisotopic mass: 191.97896346

Names & identifiers

Preferred name: 2-Chloro-3,6-difluorobenzoic acid
IUPAC: 2-chloro-3,6-difluorobenzoic acid
English name: 2-Chloro-3,6-difluorobenzoic acid
Molecular formula: C7H3ClF2O2
Molecular weight: 192.55

Names & synonyms

2-Chloro-3,6-difluorobenzoic acid287172-74-1DTXSID50378529RefChem:258448DTXCID50329556630-259-0Benzoic acid, 2-chloro-3,6-difluoro-MFCD01631441SCHEMBL23342972-Chloro-3,6-difluorobenzoicacidAKOS005258521AC-26016

Show more names

RARECHEM AL BE 0498

AS-35866SY061877CS-0099345EN300-269690Z1201621189AMY6368FT-0611717A20204

Database identifiers

CAS: 287172-74-1
PubChem CID: 2773530
DTXSID: DTXSID50378529
EC Number: 630-259-0

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 188

Physicochemical properties

Melting point: 126 · 126-128°C
Boiling point: 126 · 126-128°C
Density: 1.573 · 1.573±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder
pka: 1.63 · 1.63±0.25(Predicted)
color: White
CAS DataBase Reference: 287172 · 287172-74-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22-22
Safety Statements: 26 · 26-36
HazardClass: IRRITANT
HS Code: 2916399090 · 2916399090

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 35 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.