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2,5-Difluorobenzoic acid

2,5-Difluorobenzoic acid structure

CAS No:
2991-28-8
Formula:
C7H4F2O2
Chemical Name:
2,5-Difluorobenzoic acid
Synonyms:
Benzoic acid,2,5-difluoro-;2,5-Difluorobenzoic acid;NSC 190310
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white crystalline powder

2,5-Difluorobenzoic acid Basic Attributes

Molecular Weight：

158.1

Exact Mass：

158.10

BRN：

973351

EC Number：

221-060-6

NSC Number：

190310

DSSTox ID：

DTXSID30184024

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

1.8

Appearance：

White to light yellow powder.

Density：

1.4±0.1 g/cm3

Melting Point：

133 °C

Boiling Point：

244.7°C at 760 mmHg

Flash Point：

101.8±21.8 °C

Refractive Index：

1.513

Water Solubility：

Insoluble in water.acetone: soluble 25mg/mL, clear, faintly yellow

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.016mmHg 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

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：

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.

2,5-Difluorobenzoic acid Use and Manufacturing

Methods of Manufacturing

General procedure: To a solution of 5-(4-amino-5-(trifluoromethyl)pyrrolo[2, 1-f][1, 2, 4]triazin-7- yl)-N-((3R, 4S)-4-fluoropyrrolidin-3-yl)-2-(methoxy-d3)nicotinamide, TFA (120 mg, 0.216 mmol), 3, 3-difluorocyclopentanecarboxylic acid (32.4 mg, 0.216 mmol) and Huenig's base (0.132 mL, 0.755 mmol) in DMF (1 mL) was added BOP (114 mg, 0.259 mmol). The reaction mixture was stirred at 23 C for 2 h. The crude material was purified via preparative SFC with the following conditions: Preparative Column: (0839) Chiralpak AD (30x250mm, 5 micron); BPR pressure: 120 bars; Column Oven Temp: 40C; Flow rate: 100mL/min; Mobile Phase: CO2/IPA (0.1% DEA) (65/35); Detector Wavelength: 220 nm. Fractions were collected to yield (0840) 45-1: Peak 1, first eluting isomer 5-[4-amino-5-(trifluoromethyl)pyrrolo[2, 1- f][1, 2, 4]triazin-7-yl]-N-[(3R, 4S)-1-(3, 3-difluorocyclopentanecarbonyl)-4- fluoropyrrolidin-3-yl]-2-(deutero)methoxypyridine-3-carboxamide (9.3 mg, 0.016 mmol, 13.9 %). The absolute stereochemistry at the cyclopentane is unknown. (0841) MS ESI m/z 575.4 (M+H) (0842) 1H NMR (500 MHz, DMSO-d6) delta 8.90 (s, 1H), 8.76 (dd, J=18.3, 2.1 Hz, 1H), 8.55 (br dd, J=10.7, 7.6 Hz, 1H), 8.16 (s, 1H), 7.58 (s, 1H), 5.43 - 5.19 (m, 1H), 4.85 - 4.57 (m, 1H), 4.14 - 3.42 (m, 3H), 3.30 - 3.13 (m, 2H), 2.42 - 2.24 (m, 2H), 2.22 - 1.99 (m, 3H), 1.87 - 1.68 (m, 1H). (0843) 45-2: Peak 2, second eluting isomer, 5-[4-amino-5-(trifluoromethyl)pyrrolo[2, 1- f][1, 2, 4]triazin-7-yl]-N-[(3R, 4S)-1-(3, 3-difluorocyclopentanecarbonyl)-4- fluoropyrrolidin-3-yl]-2-(deutero)methoxypyridine-3-carboxamide (9.7 mg, 0.016 mmol, 14.5 % yield, chiral purity: >99%). The absolute stereochemistry at the cyclopentane is unknown. (0844) MS ESI m/z 575.2 (M+H) (0845) 1H NMR (500 MHz, DMSO-d6) delta 8.92 (s, 1H), 8.79 (dd, J=19.5, 2.1 Hz, 1H), 8.54 (br dd, J=11.4, 7.8 Hz, 1H), 8.17 (s, 1H), 7.61 (s, 1H), 5.44 - 5.18 (m, 1H), 4.86 - 4.58 (m, 1H), 4.10 - 3.45 (m, 3H), 3.36 - 3.05 (m, 2H), 2.40 - 2.25 (m, 2H), 2.23 - 1.99 (m, 3H), 1.88 - 1.72 (m, 1H).

Uses

Intermediate for medicine, pesticide, liquid crystal material.

Manufacturing Info：

Benzoic acid, 2,5-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:161
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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