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MCULE-4169763385 structure
MCULE-4169763385 structure

MCULE-4169763385

Iupac Name:zinc;N,N-dimethylcarbamodithioate
CAS No.:137-30-4
Molecular Weight:305.796
1. Names and Identifiers
1.1 Name
MCULE-4169763385
1.2 Synonyms

MOLPORT-020-132-729 n-{[3,4-dimethoxy-5-(prop-2-en-1-yl)phenyl]methyl}cyclopropanecarboxamide Z960121366 ZINC50527592

1.3 CAS No.
137-30-4
1.4 CID
8722
1.5 Molecular Formula
C22H18N2OS (isomer)
1.6 Inchi
InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2
1.7 InChkey
DUBNHZYBDBBJHD-UHFFFAOYSA-L
1.8 Canonical Smiles
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
1.9 Isomers Smiles
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
2. Properties
3.1 Melting point
248-257℃
3.1 Vapour pressure
<1 x 10-6 Pa
3.1 Precise Quality
303.91700
3.1 PSA
121.26000
3.1 logP
2.05830
3. Safety and Handling
4.1 Symbol
GHS05, GHS06, GHS08, GHS09
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R26;R37;R41;R48/22;R50/53
4.1 Safety Statements
S22;S26;S28;S36/37/39;S45;S60;S61
4.1 Packing Group
I; II; III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H302-H317-H318-H330-H335-H373-H410
4.1 RIDADR
UN 2811
4.1 Caution Statement
P260-P273-P280-P284-P305 + P351 + P338-P310
4.1 WGK Germany
3
4.1 RTECS
ZH0525000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

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)

H302 Harmful if swallowed

H318 Causes serious eye damage

H317 May cause an allergic skin reaction

H330 Fatal if inhaled

H335 May cause respiratory irritation

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.

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

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

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

P284 [In case of inadequate ventilation] wear respiratory protection.

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

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

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

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

P320 Specific treatment is urgent (see ... on this label).

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

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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:305.796g/mol
  • Molecular Formula:C22H18N2OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:303.917475
  • Monoisotopic Mass:303.917475
  • Complexity:54.3
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.7
  • Heavy Atom Count:13
  • 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:3
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