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EX-41-120 structure
EX-41-120 structure

EX-41-120

Iupac Name:2,3-dimethylphenol
CAS No.:1300-71-6
Molecular Weight:122.1644
1. Names and Identifiers
1.1 Name
EX-41-120
1.2 Synonyms

4-fluoro-n-(2-(2-(4-nitrobenzylidene)hydrazino)-2-oxoethyl)benzamide 4-fluoro-n-(2-(2-(4-nitrobenzylidene)hydrazinyl)-2-oxoethyl)benzamide AK240424 AKOS024328287

1.3 CAS No.
1300-71-6
1.4 CID
10687
1.5 Molecular Formula
C15H13FO3 (isomer)
1.6 Inchi
InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
1.7 InChkey
QWBBPBRQALCEIZ-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C(=CC=C1)O)C
1.9 Isomers Smiles
CC1=C(C(=CC=C1)O)C
2. Properties
3.1 Melting point
-25 - 75℃
3.1 Refractive index
1.54
3.1 Vapour pressure
0.221mmHg at 25°C
3.1 Precise Quality
122.07300
3.1 PSA
20.23000
3.1 logP
2.00900
3. Safety and Handling
4.1 Packing Group
II
4.1 Hazard Class
6.1(a)
4.1 RIDADR
2261
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H314 Causes severe skin burns and eye damage

H411 Toxic to aquatic life with long lasting effects

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.

P273 Avoid release to the environment.

Response

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.

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.

P391 Collect spillage.

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:122.1644g/mol
  • Molecular Formula:C15H13FO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:122.073164938
  • Monoisotopic Mass:122.073164938
  • Complexity:90.6
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2
  • Heavy Atom Count:9
  • 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
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