2-Propenoic acid, isooctyl ester, polymer with 1-ethenyl-2-pyrrolidinone structure

3D Mol Similar

2-Propenoic acid, isooctyl ester, polymer with 1-ethenyl-2-pyrrolidinone

Iupac Name：sodium;thiocyanate

CAS No.：540-72-7

Molecular Weight：81.07217

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1. Names and Identifiers

1.1 Name: 2-Propenoic acid, isooctyl ester, polymer with 1-ethenyl-2-pyrrolidinone
1.2 Synonyms: 2-Pyrrolidinone, 1-ethenyl-, polymer with isooctyl 2-propenoate 6-Methylheptyl prop-2-enoate--1-ethenylpyrrolidin-2-one (1/1) DTXSID60991889 isooctyl acrylate n-vinyl-2-pyrrolidone isooctyl acrylate, n-vinylpyrrolidinone polymer Isooctyl acrylate-1-vinyl-2-pyrrolidinone copolymer Isooctyl acrylate-N-vinyl-2-pyrrolidone copolymer Isooctyl acrylate-N-vinylpyrrolidone copolymer LP009241 QFIBBSJRPGQRRS-UHFFFAOYSA-N

1.3 CAS No.: 540-72-7

1.4 CID: 516871

1.5 Molecular Formula: (C₁₁H₂₀O₂.C₈H₁₄O₂.C₈H₈.C₅H₈O₃.C₄H₆O₂.C₂H₆OS)x (isomer)

1.6 Inchi: InChI=1S/CHNS.Na/c2-1-3;/h3H;/q;+1/p-1

1.7 InChkey: VGTPCRGMBIAPIM-UHFFFAOYSA-M

1.8 Canonical Smiles: C(#N)[S-].[Na+]

1.9 Isomers Smiles: C(#N)[S-].[Na+]

2. Properties

3.1 Melting point: 287℃ (dec.)

3.1 Boiling point: 445.4°Cat760mmHg

3.1 Vapour pressure: <1 hPa (20 °C)

3.1 Precise Quality: 80.96490

3.1 PSA: 49.09000

3.1 logP: 0.66498

3. Safety and Handling

4.1 Symbol: GHS07;

4.1 Signal Word: Warning

4.1 Risk Statements: R20/21/22;R32;R52/53

4.1 Safety Statements: S13;S61

4.1 Hazard Declaration: H302 + H312 + H332; H319; H412

4.1 WGK Germany: 1

4.1 RTECS: XL2275000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled H318 Causes serious eye damage H412 Harmful 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. 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. 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. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：81.07217g/mol
Molecular Formula：(C_₁₁H_₂₀O_₂.C_₈H_₁₄O_₂.C_₈H_₈.C_₅H_₈O_₃.C_₄H_₆O_₂.C_₂H_₆OS)x
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：80.96491446
Monoisotopic Mass：80.96491446
Complexity：34.5
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：24.8
Heavy Atom Count：4
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：2

6. Question & Answer

Sodium thiocyanate-Application Nov 14 2020
Sodium thiocyanate(sometimes called sodium sulphocyanide) is an organic sodium salt which is the monosodium salt of thiocyanic acid. Sodium thiocyanate contains a thiocyanate. Sodium thiocyanate is the chemical compound with the formula NaSCN. This colorless deliquescent salt is one of the main sou...

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99% Sodium Thiocyanate NaSCN