2-Chloro-6-fluorobenzoic acid

HCID 67947CAS 434-75-3
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)c1c(F)cccc1Cl
InChIKey
XNTIGDVFBDJLTQ-UHFFFAOYSA-N
Molecular formula
C7H4ClFO2
Average molar mass
174.55 g/mol
Monoisotopic mass
173.98838527

Names & identifiers

Preferred name
2-Chloro-6-fluorobenzoic acid
IUPAC
2-chloro-6-fluorobenzoic acid
English name
2-Chloro-6-fluorobenzoic acid
Molecular formula
C7H4ClFO2
Molecular weight
174.56

Names & synonyms

2-Chloro-6-fluorobenzoic acid434-75-3Benzoic acid, 2-chloro-6-fluoro-UNII-EUQ5BP41S0EUQ5BP41S0EINECS 207-105-2NSC-190689DTXSID20195841NSC 190689RefChem:86333DTXCID60118332207-105-2
Show more names
RARECHEM AL BO 0022LABOTEST-BB LT004543552-Chloro-6-flurobenzoic acid2-Chloro-6-fluorobenzoicacid97%2-Chloro-6-fluorobenzoic Acid >2-CHLORO-6-FLUROBENZOIC ACID pure2-Chloro-6-fluorobenzoic acid 97%2-Chloro-6-fluorobenzoic acid, 98+%
InChI=1/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11XNTIGDVFBDJLTQ-UHFFFAOYSA-NMFCD000024172-chloro-6-fluoro-benzoic acidSCHEMBL695459GNF-Pf-2650STK3982352-Chloro-6-fluorobenzoic acid, 97%

Database identifiers

CAS
434-75-3
PubChem CID
67947
DTXSID
DTXSID20195841
ChEMBL
CHEMBL578940
UNII
EUQ5BP41S0
EC Number
207-105-2
Nikkaji
J51E

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

LogP2.11

Physicochemical properties

Melting point
155 · 155-157 °C(lit.)
Boiling point
263.7 · 263.7±20.0 °C(Predicted)
Density
1.4016 · 1.4016 (estimate)
storage temp.
Sealed in dry,Room Temperature
form
powder to crystal
pka
2.04 · 2.04±0.10(Predicted)

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 74 reports by companies from 7 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
29163900
risk_code
36/37/38-37/38-36-20/21/22
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

Uses2-Chloro-6-fluorobenzoic Acid is a versatile reactant used in the synthesis of biaryls via decarboxylative Pd-catalyzed cross-coupling with aryl iodides. Also used in the preparation of fluorinated biaryls and heterobiaryls using copper catalyzed decarboxylative cross-coupling of aryl and heteroalyl iodides or bromides with potassium polyfluorobenzoates.

General Description2-Chloro-6-fluorobenzoic acid is a two-fold halogenated derivative of benzoic acid.

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]

Related reactions

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Linked notes

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