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methyl 4-bromo-2-fluoro-6-formylbenzoate structure
methyl 4-bromo-2-fluoro-6-formylbenzoate structure

methyl 4-bromo-2-fluoro-6-formylbenzoate

Iupac Name:3,4-difluorobenzoic acid
CAS No.: 455-86-7
Molecular Weight:158.104
Modify Date.: 2022-02-11 09:06
1. Names and Identifiers
1.1 Name
methyl 4-bromo-2-fluoro-6-formylbenzoate
1.2 CAS No.
455-86-7
1.3 CID
99166
1.4 Molecular Formula
C18H22N2O4 (isomer)
1.5 Inchi
InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
1.6 InChkey
FPENCTDAQQQKNY-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(C=C1C(=O)O)F)F
1.8 Isomers Smiles
C1=CC(=C(C=C1C(=O)O)F)F
2. Properties
3.1 Melting point
122-125℃
3.1 Vapour pressure
0.00766mmHg at 25°C
3.1 Precise Quality
158.01800
3.1 PSA
37.30000
3.1 logP
1.66300
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 RIDADR
UN 2811
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

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

Response

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

P330 Rinse mouth.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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.

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: 158.104g/mol
  • Molecular Formula: C18H22N2O4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 158.01793569
  • Monoisotopic Mass: 158.01793569
  • Complexity: 161
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 11
  • 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: AAADcYBgMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwAACAAADACAmAgwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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