CAS 602-94-8 Pentafluorobenzoic acid (HCID 11770)

Overview

Pentafluorobenzoic acid is a perfluorinated compound. It is functionally related to a benzoic acid.

Names & identifiers

Preferred name: Pentafluorobenzoic acid
IUPAC: 2,3,4,5,6-pentafluorobenzoic acid
English name: Pentafluorobenzoic acid
Molecular formula: C7HF5O2
Molecular weight: 212.07

Names & synonyms

Pentafluorobenzoic acid602-94-82,3,4,5,6-Pentafluorobenzoic acidPerfluorobenzoic acidBENZOIC ACID, PENTAFLUORO-B4JCP8R5GJDTXSID4060527NSC-88337CHEBI:46796RefChem:859803DTXCID7042772210-026-6

Show more names

2,3,4,5,6-pentafluoropropane acidPENTAFLRARECHEM AL BO 0017Pentafluorobenzoic aentafluorobenzoic acidpentafluoro-benzoicaciPPENTAFLUOROBENZOIC ACID

C7HF5O22,3,4,5,6-PentafluorobenzoicacidMFCD00002406BRN 2054395SCHEMBL2039154-09-00-00956 (Beilstein Handbook Reference)2,3,4,5,6-Pentafluorobenzoic acid, 99%P0806

Database identifiers

CAS: 602-94-8
PubChem CID: 11770
DTXSID: DTXSID4060527
ChEMBL: CHEMBL3092378
ChEBI: CHEBI:46796
UNII: B4JCP8R5GJ
EC Number: 210-026-6
Nikkaji: J43.496E

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 220

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

Boiling Point220 °C @760 [mm Hg]

Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]

Ionization Efficiency · 6 items

Negative

0.61

10.5

Agilent XCT

Electrospray ionization

ammonia (10nM)

Physicochemical properties

Melting point: 100 · 100-102 °C (lit.)
Boiling point: 220 °C · 220 °C (lit.)
Density: 1 · 1,944 g/cm3
Flash point: 219 · 219-221°C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Soluble), Methanol (Slightly)
pka: 1.75 · 1.75(at 25℃)
form: crystal
color: white
BRN: 2054395 · 2054395
InChI: InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey: YZERDTREOUSUHF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F
CAS DataBase Reference: 602 · 602-94-8(CAS DataBase Reference)
FDA 21 CFR: 184.1021 · 184.1021; 573.210; 582.3021
FDA UNII: 4 JCP8R5GJ · B4JCP8R5GJ
NIST Chemistry Reference: Benzoic acid, pentafluoro-(602-94-8)
EPA Substance Registry System: Benzoic acid, pentafluoro- (602-94-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
Hazard Codes: T,Xi
Risk Statements: 25 · 25-36/37/38
Safety Statements: 26 · 26-45-36/37/39-24/25
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 6195000 · DH6195000
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Toxicity: 50 ipr-mus: · LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (67.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 58 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzoic acid, pentafluoro-

Hazards SummaryCauses rigidity (including catalepsy) and muscle contraction or spasticity in intraperitoneal lethal-dose studies of mice (LD50 = 178 mg/kg); [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 2,3,6-Trichlorobenzoic acid.

Hazard Classes and CategoriesAcute Tox. 3 (67.2%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

0.58 [mg/m3]

6.4 [mg/m3]

39 [mg/m3]

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
rtecs: DH6195000
ridadr: UN 2811 6.1/PG 3
hs_code: 29163900
Toxicity: LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68
risk_code: 25-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T,Xi
safety_code: 26-45-36/37/39-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

UsesSynthetic Polymer MALDI Matrix Compounds

General Manufacturing InformationBenzoic acid, 2,3,4,5,6-pentafluoro-: ACTIVE

Applications · 1 item

UsesPentafluorobenzoic acid serves as a precursor in the development of antibacterial and antimicrobial drugs such as sparfloxacin and rufloxacin[1]. It acts as a reagent for synthesizing 1H,1H,7H-dodecafluoroheptyl pentafluorobenzoate from 1H,1H,7H-dodecafluoro-1-heptanol, utilizing DMAP and EDCI in dichloromethane at room temperature[2].