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3,5-Difluorobenzoic acid

3,5-Difluorobenzoic acid structure

CAS No:
455-40-3
Formula:
C7H4F2O2
Chemical Name:
3,5-Difluorobenzoic acid
Synonyms:
Benzoic acid,3,5-difluoro-;3,5-Difluorobenzoic acid;NSC 403726
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

off-white needles and chunks

3,5-Difluorobenzoic acid Basic Attributes

Molecular Weight：

158.1

Exact Mass：

158.10

BRN：

1940680

EC Number：

1533716-785-6

NSC Number：

403726

DSSTox ID：

DTXSID80196536

HScode：

29163990

Characteristics

PSA：

37.3

XLogP3：

1.8

Appearance：

off-white needles and chunks

Density：

1.4±0.1 g/cm3

Melting Point：

122 °C

Boiling Point：

243.2°C at 760 mmHg

Flash Point：

100.9±21.8 °C

Refractive Index：

1.513

Vapor Pressure：

0.0175mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-37/39

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3,5-Difluorobenzoic acid Use and Manufacturing

Manufacturing Info：

Benzoic acid, 3,5-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:151
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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