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4-cyano-3-(difluoromethoxy)-2-(hydroxymethyl)benzoic acid structure
4-cyano-3-(difluoromethoxy)-2-(hydroxymethyl)benzoic acid structure

4-cyano-3-(difluoromethoxy)-2-(hydroxymethyl)benzoic acid

Iupac Name:bromomethylcyclopropane
CAS No.: 7051-34-5
Molecular Weight:135.004
Modify Date.: 2022-02-11 09:20
1. Names and Identifiers
1.1 Name
4-cyano-3-(difluoromethoxy)-2-(hydroxymethyl)benzoic acid
1.2 Synonyms

AK214332 AKOS027258350

1.3 CAS No.
7051-34-5
1.4 CID
81503
1.5 Molecular Formula
C10H12BrNO4 (isomer)
1.6 Inchi
InChI=1S/C4H7Br/c5-3-4-1-2-4/h4H,1-3H2
1.7 InChkey
AEILLAXRDHDKDY-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC1CBr
1.9 Isomers Smiles
C1CC1CBr
2. Properties
3.1 Melting point
87-90 °C
3.1 Refractive index
1.475-1.479
3.1 Precise Quality
133.97300
3.1 PSA
0.00000
3.1 logP
1.79130
3. Safety and Handling
4.1 Risk Statements
R10;R22;R36/37/38
4.1 Safety Statements
S16;S26;S37/39
4.1 Packing Group
III
4.1 Hazard Class
3
4.1 RIDADR
UN 1993
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

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.

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.

Storage

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 135.004g/mol
  • Molecular Formula: C10H12BrNO4
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.7
  • Exact Mass: 133.97311
  • Monoisotopic Mass: 133.97311
  • Complexity: 30.6
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Topological Polar Surface Area: 0
  • Heavy Atom Count: 5
  • 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: AAADcYBgAAAAEAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGABAAAABTQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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