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3-Bromo-2-hydroxy-5-(trifluoromethoxy)benzoic acid structure
3-Bromo-2-hydroxy-5-(trifluoromethoxy)benzoic acid structure

3-Bromo-2-hydroxy-5-(trifluoromethoxy)benzoic acid

Iupac Name:methanol
CAS No.:67-56-1
Molecular Weight:32.04
1. Names and Identifiers
1.1 Name
3-Bromo-2-hydroxy-5-(trifluoromethoxy)benzoic acid
1.2 CAS No.
67-56-1
1.3 CID
887
1.4 Molecular Formula
C9H5F3N2O (isomer)
1.5 Inchi
InChI=1S/CH4O/c1-2/h2H,1H3
1.6 InChkey
OKKJLVBELUTLKV-UHFFFAOYSA-N
1.7 Canonical Smiles
CO
1.8 Isomers Smiles
CO
2. Properties
2.1 Melting Point
-98 °C(lit.)
2.2 Vapour
410 mm Hg ( 50 °C)
2.3 Refractive Index
n20/D 1.329(lit.)
3. Safety and Handling
3.1 Risk Statements
10-20/21/22-68/20/21/22-39/23/24/25-23/24/25-11-40-36-36/38-23/25
3.2 Safety Statements
36/37-7-45-16-24/25-23-24-26
3.3 HazardClass
3
3.3 PackingGroup
II
3.4 Transport
UN 1170 3/PG 2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 single exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H301 Toxic if swallowed

H311 Toxic in contact with skin

H331 Toxic if inhaled

Precautionary statement(s)
Prevention

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

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

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

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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

P311 Call a POISON CENTER/doctor/\u2026

P308+P311 IF exposed or concerned: Call a POISON CENTER/doctor/...

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:32.04g/mol
  • Molecular Formula:C9H5F3N2O
  • Compound Is Canonicalized:True
  • Exact Mass:32.026
  • Monoisotopic Mass:32.026
  • Complexity:2
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:2
  • 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:1
  • CACTVS Substructure Key Fingerprint: AAADcYAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAACAAAAAAAAAICAAAAAgAA AAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
7. Question & Answer
  • Suppose that in a container of volume V we pour V1 of methanol and V2 of water (V2>V1), supposing that V2 is big enough that all the methanol will be dissolved, do we have to mix them mechanically or the diffusion will be enough if we want them to mix in seconds?
  • We tried the synthesis of methyl benzoate in the lab via the Fischer Esterification reaction with excess starting methanol. After 1 hour of refluxing the reactants we immediately set up a simple distillation procedure to remove the excess methanol and here lies my question. By closely monitoring th...
  • Liquid methanol is obtained with carbon monoxide gas and hydrogen gas in a reactor at 300 ° C 300 ° C and 250 a t m . 250 a t m . K p = 9.28 × 10 ? 3 . K p = 9.28 × 10 ? 3 . Find K c . K c . With only these data, do I have to use the following equilibrium for the calculations C O ( g ) + 2 H X ...
  • Will adding dilute potassium permanganate to impure methanol in alkaline conditions work as a good colorimetric method? I am planning to produce salicylic acid from methyl salicylate (by hydrolysing the ester and producing methanol), and was wondering how I can show that the reaction goes to comple...
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