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Home> Encyclopedia >   /  Heterocyclic compounds  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Dyestuff Intermediates  /  Agrochemical Intermediates
Carbamic acid,propionyl-, 2-sec-butyl-2-methyltrimethylene ester (7CI,8CI) structure
Carbamic acid,propionyl-, 2-sec-butyl-2-methyltrimethylene ester (7CI,8CI) structure

Carbamic acid,propionyl-, 2-sec-butyl-2-methyltrimethylene ester (7CI,8CI)

Iupac Name:naphthalen-2-ol
CAS No.:135-19-3
Molecular Weight:144.16992
1. Names and Identifiers
1.1 Name
Carbamic acid,propionyl-, 2-sec-butyl-2-methyltrimethylene ester (7CI,8CI)
1.2 Synonyms

1,3-Propanediol,2-sec-butyl-2-methyl-, bis(propionylcarbamate) (8CI)

1.3 CAS No.
135-19-3
1.4 CID
8663
1.5 Molecular Formula
C28H41N5O5 (isomer)
1.6 Inchi
InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
1.7 InChkey
JWAZRIHNYRIHIV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C=C(C=CC2=C1)O
1.9 Isomers Smiles
C1=CC=C2C=C(C=CC2=C1)O
2. 3D Conformer
3. Properties
3.1 Melting Point
120-124℃
3.2 Boiling Point
253.2°Cat760mmHg
3.3 Vapour
0.00162mmHg at 25°C
3.4 Refractive Index
1.548
3.5 Flash Point
212.8°C
4. Safety and Handling
4.1 Risk Statements
R20/22;R50
4.2 Safety Statements
S24/25;S61
4.3 HazardClass
9
4.3 PackingGroup
III
4.4 Transport
UN 3077 9
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

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

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

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:144.16992g/mol
  • Molecular Formula:C28H41N5O5
  • XLogP3-AA:2.7
  • Exact Mass:144.057515
  • Monoisotopic Mass:144.057515
  • Complexity:133
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2
  • 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
8. Question & Answer
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