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Pentafluorobenzoic acid

Pentafluorobenzoic acid structure

CAS No:
602-94-8
Formula:
C7HF5O2
Chemical Name:
Pentafluorobenzoic acid
Synonyms:
Benzoic acid,2,3,4,5,6-pentafluoro-;Benzoic acid,pentafluoro-;2,3,4,5,6-Pentafluorobenzoic acid;Pentafluorobenzoic acid;Perfluorobenzoic acid;NSC 88337
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white to light yellow crystal powder

Pentafluorobenzoic acid is a perfluorinated compound. It derives from a benzoic acid.

Pentafluorobenzoic acid Basic Attributes

Molecular Weight：

212.07

Exact Mass：

212.07

BRN：

2054395

EC Number：

210-026-6

NSC Number：

88337

DSSTox ID：

DTXSID4060527

HScode：

29163900

Characteristics

PSA：

37.3

XLogP3：

Appearance：

white crystal

Density：

1.94 g/cm³

Melting Point：

101 °C

Boiling Point：

220 °C

Flash Point：

219-221°C

Refractive Index：

1.451

Storage Conditions：

Store below +30°C.

Toxicity：

LD50 ipr-mus: 178 mg/kg JMCMAR 11,1020,68

Safety Information

Hazard category：

IRRITANT

Transport codes：

UN 2811 6.1/PG 3

wgk germany：

hazard class code：

25-36/37/38

safety instructions：

26-45-36/37/39-24/25

RTECS Number：

DH6195000

Marks：

T,Xi

Hazard note：

Irritant

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P301 + P310-P305 + P351 + P338

Hazard Statements：

H301-H315-H319-H335

GHS Classification：

|Danger|H301 (68.42%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 57 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

pentafluorobenzoate

Pentafluorobenzoic acid Use and Manufacturing

Uses

Used as pharmaceutical intermediate

Manufacturing Info：

Benzoic acid, 2,3,4,5,6-pentafluoro-: ACTIVE

Computed Properties

Molecular Weight:212.07
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:1
Exact Mass:211.98967008
Monoisotopic Mass:211.98967008
Topological Polar Surface Area:37.3
Heavy Atom Count:14
Complexity:220
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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