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Home> Encyclopedia > Hot Product Listed 5   > 5-Pyrimidinecarboxylicacid, 1-(aminocarbonyl)-6-(3-chlorophenyl)-1,2,3,6-tetrahydro-4-methyl-2-oxo-,...
140-53-4 structure

5-Pyrimidinecarboxylicacid, 1-(aminocarbonyl)-6-(3-chlorophenyl)-1,2,3,6-tetrahydro-4-methyl-2-oxo-,1-methylethyl ester

Iupac Name:2-(4-chlorophenyl)acetonitrile
CAS No.:140-53-4
Molecular Weight:151.593
Molecular Formula:C8H9N2NAO3S (isomer)
Names and Identifiers
Synonyms

5-pyrimidinecarboxylic acid, 1-(aminocarbonyl)-6-(3-chlorophenyl)-1,2,3,6-tetrahydro-4-methyl-2-oxo-, 1-methylethyl ester Reaxys ID: 4270421 SQ 32926

Inchi
InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChkey
IVYMIRMKXZAHRV-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1CC#N)Cl
Isomers Smiles
C1=CC(=CC=C1CC#N)Cl
Properties
Density
1.434
Melting Point
29-30℃
Boiling Point
°Cat760mmHg
Vapour
0.00887mmHg at 25°C
Refractive Index
1.5415-1.5435
Flash Point
340.7 639.7 ºC at 760 mmHg
HS Code
29269095
Safety and Handling
Risk Statements
R23/24/25;R36/37/38
Safety Statements
S28;S36/37/39;S45
HazardClass
6.1
PackingGroup
II
Transport
UN 2811 6.1/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 single exposure, Category 3

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

H315 Causes skin irritation

H319 Causes serious eye irritation

H331 Toxic if inhaled

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+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.

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.

P311 Call a POISON CENTER/doctor/\u2026

Storage

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

Computational chemical data
  • Molecular Weight:151.593g/mol
  • Molecular Formula:C8H9N2NAO3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:151.019
  • Monoisotopic Mass:151.019
  • Complexity:139
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:23.8A^2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADAKBGCAwAIAAAACQ BiBCAAACAAAgBQAIiAAAAogIoCKBExCAIAAggAAIiA8AgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAA AA==
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  • Fax:86-571-85829153
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  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
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