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3,4-Difluorobenzoic acid

3,4-Difluorobenzoic acid structure

CAS No:
455-86-7
Formula:
C7H4F2O2
Chemical Name:
3,4-Difluorobenzoic acid
Synonyms:
Benzoic acid,3,4-difluoro-;3,4-Difluorobenzoic acid;NSC 190686
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white to light yellow crystal powder

3,4-Difluorobenzoic acid Basic Attributes

Molecular Weight：

158.1

Exact Mass：

158.10

BRN：

2085848

EC Number：

207-249-6

NSC Number：

190686

DSSTox ID：

DTXSID60196539

HScode：

29163900

Characteristics

PSA：

37.3

XLogP3：

1.8

Appearance：

white to light yellow crystal powder

Density：

1.4±0.1 g/cm3

Melting Point：

123 °C

Boiling Point：

257°C at 760 mmHg

Flash Point：

109.2±21.8 °C

Refractive Index：

1.513

Water Solubility：

slightly soluble in cold water

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.00766mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

UN 2811

wgk germany：

hazard class code：

22-36/37/38

safety instructions：

26-37/39

Marks：

Xn,Xi

Hazard note：

Irritant

Stability/Shelf Life：

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

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

3,4-Difluorobenzoic acid Use and Manufacturing

Uses

An important intermediate for the preparation of the herbicide cyanfluxafen

Manufacturing Info：

Benzoic acid, 3,4-difluoro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Computed Properties

Molecular Weight:158.10
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:158.01793569
Monoisotopic Mass:158.01793569
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:161
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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