CAS 289039-49-2 4,5-Dichloro-2-fluorobenzoic acid (HCID 2774015)

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Basic information

CAS: 289039-49-2
Standard SMILES: O=C(O)c1cc(Cl)c(Cl)cc1F
InChIKey: XFOJZPTYJMXNKK-UHFFFAOYSA-N
Molecular formula: C7H3Cl2FO2
Average molar mass: 209 g/mol
Monoisotopic mass: 207.9494129

Names & identifiers

Preferred name: 4,5-Dichloro-2-fluorobenzoic acid
IUPAC: 4,5-dichloro-2-fluorobenzoic acid
English name: 4,5-Dichloro-2-fluorobenzoic acid
Molecular formula: C7H3Cl2FO2
Molecular weight: 209

Names & synonyms

4,5-dichloro-2-fluorobenzoic acid289039-49-2DTXSID30378840RefChem:96451DTXCID80329867630-255-94,5-dichloro-2-fluoro-benzoic AcidMFCD00672988Benzoicacid, 4,5-dichloro-2-fluoro-Benzoic acid, 4,5-dichloro-2-fluoro-4,5-Dichloro-2-fluorobenzoicacidSCHEMBL14331830

Show more names

2-Fluoro-4,5-difluorobenzoic acid4,5-DICHLORO-2-FLUOROBENZOIC ACID,98%

XFOJZPTYJMXNKK-UHFFFAOYSXFOJZPTYJMXNKK-UHFFFAOYSA-NCK1083SBB094135AKOS015850096CS-W022046PS-8030AC-26036

Database identifiers

CAS: 289039-49-2
PubChem CID: 2774015
DTXSID: DTXSID30378840
EC Number: 630-255-9

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 188

Physicochemical properties

Boiling point: 304.6 · 304.6±37.0 °C(Predicted)
Density: 1.606 · 1.606
storage temp.: Sealed in dry,Room Temperature
pka: 2.67 · 2.67±0.10(Predicted)
form: powder
color: lemon/light tan
InChI: InChI=1S/C7H3Cl2FO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,(H,11,12)
InChIKey: XFOJZPTYJMXNKK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=C(Cl)C=C1F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.