Basic information
- CAS
110877-64-0- Standard SMILES
O=C(O)c1cc(F)c(F)cc1Cl- InChIKey
CGFMLBSNHNWJAW-UHFFFAOYSA-N- Molecular formula
- C7H3ClF2O2
- Average molar mass
- 192.55 g/mol
- Monoisotopic mass
- 191.97896346
Names & identifiers
- Preferred name
- 2-Chloro-4,5-difluorobenzoic acid
- IUPAC
- 2-chloro-4,5-difluorobenzoic acid
- English name
- 2-Chloro-4,5-difluorobenzoic acid
- Molecular formula
- C7H3ClF2O2
- Molecular weight
- 192.55
Names & synonyms
2-Chloro-4,5-difluorobenzoic acid110877-64-0DTXSID60353180RefChem:468771DTXCID10304243405-380-5627-901-7MFCD000774792-Chloro-4,5-difluorobenzoicacidSCHEMBL9790562 -chloro-4,5-difluorobenzoic acidAC-3925
Show more names
oro-4,5-difLCAS:110877-64-0TIMTEC-BB SBB003616RARECHEM AL BO 10002-chloro-4,5-difluorophenyl acidBenzoicacid, 2-chloro-4,5-difluoro-2-Chloro-4,5-difluorobenzoic acid 99%2-CHLORO-4,5-DIFLUOROBENZOIC ACID,98%2-Chloro-4,5-difluorobenzoic Acid >
GS-3091NCGC00338548-012-Chloro-4,5-difluorobenzoic acid, 99%EN300-20048AB01141503-03F0001-0232Z1044765862-chloro-4,5-difluoro-benzoic acid
Database identifiers
- CAS
110877-64-0- PubChem CID
- 737171
- DTXSID
DTXSID60353180- EC Number
- 405-380-5、627-901-7
- Nikkaji
- J243.006A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Melting point
- 103 · 103-106 °C (lit.)
- Boiling point
- 258 °C · 258 °C
- Density
- 1.4821 · 1.4821 (estimate)
- Flash point
- 257 · 257-259°C
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.5 · 2.50±0.25(Predicted)
- form
- Fine Crystalline Powder
- color
- White
- Water Solubility
- 5 g/L · 5.0 g/L (20 ºC)
- BRN
- 4247522 · 4247522
- InChI
- InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
- InChIKey
- CGFMLBSNHNWJAW-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(F)=C(F)C=C1Cl
- CAS DataBase Reference
- 110877 · 110877-64-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-41-43-21/22-20/21/22
- Safety Statements
- 26 · 26-39-36/37/39-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
- REACH Registrations
- Inactive
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
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Danger
H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/14013
Hazard Classes and Categories
Acute Tox. 4 (66.7%)
Skin Irrit. 2 (89.1%)
Acute toxicity - category 4
Acute Tox. 4 *
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38-41-43-21/22-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-39-36/37/39-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H318-H335
- REACH Registrations
- Inactive
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Chloro-4,5-difluorobenzoic acid (CDFBA) is an important pharmaceutical and pesticide intermediate, mainly used in the production of novel antibacterial drugs such as fluopyridine and cardiovascular drugs.
Uses2-Chloro-4,5-difluorobenzoic acid is an important intermediate in medicinal compounds and pesticides. Lanthanide complexes with the 2-chloro-4,5-difluorobenzoate (2-cl-4,5-dfba) and 1,10-phenanthroline (phen), have been prepared and their crystal structures have been studied. Efficient synthesis of 2-chloro-4,5-difluorobenzoic acid v-difluororbenzene has been reported.
General Description2-Chloro-4,5-difluorobenzoic acid is an important intermediate in medicinal compounds and pesticides. Lanthanide complexes with the 2-chloro-4,5-difluorobenzoate (2-cl-4,5-dfba) and 1,10-phenanthroline (phen), have been prepared and their crystal structures have been studied. Efficient synthesis of 2-chloro-4,5-difluorobenzoic acid v-difluororbenzene has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
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Related reactions
62 records
Compound notes
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