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4-Bromo-2-(difluoromethyl)benzoic acid structure
4-Bromo-2-(difluoromethyl)benzoic acid structure

4-Bromo-2-(difluoromethyl)benzoic acid

Iupac Name:sodium;1,5-dichloro-4,6-dioxo-1,3,5-triazin-2-olate
CAS No.:2893-78-9
Molecular Weight:219.94600
1. Names and Identifiers
1.1 Name
4-Bromo-2-(difluoromethyl)benzoic acid
1.2 CAS No.
2893-78-9
1.3 CID
517121
1.4 Molecular Formula
C6H12ClN (isomer)
1.5 Inchi
InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1
1.6 InChkey
MSFGZHUJTJBYFA-UHFFFAOYSA-M
1.7 Canonical Smiles
C1(=O)[N-]C(=O)N(C(=O)N1Cl)Cl.[Na+]
1.8 Isomers Smiles
C1(=O)[N-]C(=O)N(C(=O)N1Cl)Cl.[Na+]
2. Properties
3.1 Melting point
225°C
3.1 Vapour pressure
7.05E-05mmHg at 25°C
3.1 Precise Quality
218.92100
3.1 PSA
79.95000
3.1 logP
-0.44740
3. Safety and Handling
4.1 Symbol
GHS03;GHS05;GHS07;GHS09;
4.1 Signal Word
DANGER
4.1 Risk Statements
R22; R31; R36/37; R50/53; R8
4.1 Safety Statements
8-26-41-60-61
4.1 Packing Group
II
4.1 Hazard Class
5.1
4.1 Hazard Declaration
H272; H302; H314; H410
4.1 RIDADR
UN 2465 5.1/PG 2
4.1 Caution Statement
P210; P273; P280; P303 + P361 + P353; P304 + P340 + P310; P305 + P351 + P338
4.1 WGK Germany
2
4.1 RTECS
XZ1900000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Oxidizing solids, Category 2

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H272 May intensify fire; oxidizer

H302 Harmful if swallowed

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P220 Keep away from clothing and other combustible materials.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P273 Avoid release to the environment.

Response

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P391 Collect spillage.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:219.94600g/mol
  • Molecular Formula:C6H12ClN
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:218.9214405
  • Monoisotopic Mass:218.9214405
  • Complexity:225
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:58.7
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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