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AKOS027316447 structure
AKOS027316447 structure

AKOS027316447

Iupac Name:1-methylimidazole
CAS No.: 616-47-7
Molecular Weight:82.10384
Modify Date.: 2022-03-09 21:04
1. Names and Identifiers
1.1 Name
AKOS027316447
1.2 Synonyms

4-(difluoromethyl)-5-(hydroxymethyl)-2-methoxypyridin-3-ol AK301444

1.3 CAS No.
616-47-7
1.4 CID
1390
1.5 Molecular Formula
C7H3BrClFO (isomer)
1.6 Inchi
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
1.7 InChkey
MCTWTZJPVLRJOU-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1C=CN=C1
1.9 Isomers Smiles
CN1C=CN=C1
2. Properties
3.1 Melting point
-60℃
3.1 Refractive index
1.4955-1.4975
3.1 Vapour pressure
0.4 mm Hg ( 20 °C)
3.1 Precise Quality
82.05310
3.1 PSA
17.82000
3.1 logP
0.42010
3. Safety and Handling
4.1 Symbol
GHS05, GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R21/22;R34
4.1 Safety Statements
S1/2;S26;S36;S45
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 Hazard Declaration
H302-H311-H314
4.1 RIDADR
UN 3267 8/PG 2
4.1 Caution Statement
P280-P301 + P312 + P330-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
NI7000000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H314 Causes severe skin burns and eye damage

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.

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

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/...

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

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

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

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

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

P363 Wash contaminated clothing before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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

Storage

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: 82.10384g/mol
  • Molecular Formula: C7H3BrClFO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 82.053098200
  • Monoisotopic Mass: 82.053098200
  • Complexity: 44.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 17.8
  • Heavy Atom Count: 6
  • 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: AAADcYBjAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAAAADBAgQvkBcMEACgABAnZAAAgC0REqAJQAAYMACASAAACAAQAAAIAAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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