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Carbonodithioic acid,O-[(5-ethyl-1,3-dioxan-5-yl)methyl] ester structure
Carbonodithioic acid,O-[(5-ethyl-1,3-dioxan-5-yl)methyl] ester structure

Carbonodithioic acid,O-[(5-ethyl-1,3-dioxan-5-yl)methyl] ester

Iupac Name:2-methyl-1H-imidazole
CAS No.:693-98-1
Molecular Weight:82.10384
1. Names and Identifiers
1.1 Name
Carbonodithioic acid,O-[(5-ethyl-1,3-dioxan-5-yl)methyl] ester
1.2 Synonyms

(5-ethyl-1,3-dioxan-5-yl)methyl sulfanylmethanethioate AKOS030612177 carbonodithioic acid o-[(5-ethyl-1,3-dioxan-5-yl)methyl] ester carbonodithioic acid, o-[(5-ethyl-1,3-dioxan-5-yl)methyl] ester (9ci) CTK5E1283 DTXSID80667392 HE385917 o-[(5-ethyl-1,3-dioxan-5-yl)methyl] hydrogen carbonodithioate

1.3 CAS No.
693-98-1
1.4 CID
12749
1.5 Molecular Formula
C10H17NO3 (isomer)
1.6 Inchi
InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
1.7 InChkey
LXBGSDVWAMZHDD-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=NC=CN1
1.9 Isomers Smiles
CC1=NC=CN1
2. 3D Conformer
3. Properties
3.1 Melting Point
142-145℃
3.2 Vapour
6.9X10-4 mm Hg at 25 deg C (est)
3.3 Refractive Index
1.523
4. Safety and Handling
4.1 Risk Statements
R22;R34
4.2 Safety Statements
S25;S36/37/39;S45
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
UN 3259 8/PG 2
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1C

Serious eye damage, Category 1

Carcinogenicity, Category 2

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H351 Suspected of causing cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

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

P330 Rinse mouth.

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

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:82.10384g/mol
  • Molecular Formula:C10H17NO3
  • XLogP3-AA:0.2
  • Exact Mass:82.053098
  • Monoisotopic Mass:82.053098
  • Complexity:44.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:28.7
  • Heavy Atom Count:6
  • 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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