Basic information
- CAS
2252-50-8- Standard SMILES
O=C(O)c1cc(F)ccc1Cl- InChIKey
MIZKCMSSYVUZKD-UHFFFAOYSA-N- Molecular formula
- C7H4ClFO2
- Average molar mass
- 174.55 g/mol
- Monoisotopic mass
- 173.98838527
Names & identifiers
- Preferred name
- 2-Chloro-5-fluorobenzoic acid
- IUPAC
- 2-chloro-5-fluorobenzoic acid
- English name
- 2-Chloro-5-fluorobenzoic acid
- Molecular formula
- C7H4ClFO2
- Molecular weight
- 174.56
Names & synonyms
2-Chloro-5-fluorobenzoic acid2252-50-8DTXSID40307282RefChem:86285DTXCID60258409630-275-82-chloro-5-fluoro-benzoic acidMFCD001569672-chloro-5-fluoro benzoic acidNSC190631SCHEMBL786240STK802600
Show more names
BUTTPARK 19\01-68RARECHEM AL BO 22292-Chloro-5-Fluorobenzoic5-FLUORO-2-CHLOROBENZOIC ACID2-Chloro-5-FluorobenzoicAcid99%2-chloro-5-fluorobenzoicacid,98%Benzoic acid, 2-chloro-5-fluoro-2-Chloro-5-fluorobenzoic Acid >2-Chloro-5-Fluorobenzoic Acid 99%
CS-W002454NSC 190631NSC-190631AC-3929EN300-117645AB01325247-022-Chloro-5-fluorobenzoicacidFT-0634168
Database identifiers
- CAS
2252-50-8- PubChem CID
- 302888
- DTXSID
DTXSID40307282- EC Number
- 630-275-8
- Nikkaji
- J2.555.093E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Experimental & physicochemical properties
LogP2.39
Physicochemical properties
- Melting point
- 147 · 147-149°C
- Boiling point
- 275.3 · 275.3±20.0 °C(Predicted)
- Density
- 1.477 · 1.477±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 2.54 · 2.54±0.25(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C7H4ClFO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
- InChIKey
- MIZKCMSSYVUZKD-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(F)=CC=C1Cl
- CAS DataBase Reference
- 2252 · 2252-50-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 22-24/25-37-26
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-chloro-5-fluoro-: ACTIVE
Applications
Uses2-Chloro-5-fluorobenzoic acid serves as a precursor for metal complexes, where it is converted to the sodium salt with sodium hydroxide and reacted with copper(II) sulfate pentahydrate in aqueous medium to form copper(II) bis(2-chloro-5-fluorobenzoate). The resulting 2-chloro-5-fluorobenzoate anion acts as a ligand coordinating to Cu(II) centers in complex chains stabilized by C–H···π interactions, and constitutes the counter-anion in the crystal structure of [Co(phen)₂CO₃]₂(C₇H₃O₂FCl)Cl·11H₂O[1][2].
Preparation methods
Preparation2-Chloro-5-fluorobenzoic acid is obtained via selective debromination of 4-bromo-2-chloro-5-fluorobenzoic acid under one-photon conditions[3].
Upstream & downstream products
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
9 records
Compound notes
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