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Home> Encyclopedia >   /  Agrochemicals & Pesticides Products  /  Insecticide  /  Agrochemicals & Pesticides  /  Pharmaceutical Intermediates  /  Organic Intermediate
7-Hexadecenoic acid, 2,3-dihydroxypropyl ester, (7Z)- structure
7-Hexadecenoic acid, 2,3-dihydroxypropyl ester, (7Z)- structure

7-Hexadecenoic acid, 2,3-dihydroxypropyl ester, (7Z)-

Iupac Name:diethoxy-sulfanylidene-(3,5,6-trichloropyridin-2-yl)oxy-λ5-phosphane
CAS No.:2921-88-2
Molecular Weight:350.58
1. Names and Identifiers
1.1 Name
7-Hexadecenoic acid, 2,3-dihydroxypropyl ester, (7Z)-
1.2 CAS No.
2921-88-2
1.3 CID
2730
1.4 Molecular Formula
C6H5N3O4S (isomer)
1.5 Inchi
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
1.6 InChkey
SBPBAQFWLVIOKP-UHFFFAOYSA-N
1.7 Canonical Smiles
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
1.8 Isomers Smiles
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
2. Properties
3.1 Melting point
42-44℃
3.1 Refractive index
1.56
3.1 Vapour pressure
4.09E-06mmHg at 25°C
3.1 Precise Quality
348.92600
3.1 PSA
82.48000
3.1 logP
5.36870
3. Safety and Handling
4.1 Symbol
GHS02;GHS07;GHS09;
4.1 Signal Word
DANGER
4.1 Risk Statements
R25;R50/53
4.1 Safety Statements
S1/2;S45;S60;S61
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H225; H315; H410
4.1 RIDADR
UN 2783
4.1 Caution Statement
P273-P301 + P310 + P330-P391-P501
4.1 WGK Germany
3
4.1 RTECS
TF6300000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

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

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H400 Very toxic to aquatic life

H410 Very 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.

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.

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:350.58g/mol
  • Molecular Formula:C6H5N3O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:348.926284
  • Monoisotopic Mass:348.926284
  • Complexity:303
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:72.7
  • Heavy Atom Count:18
  • 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
6. Question & Answer
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