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Cyanamide,(3-methyl-2(3H)-benzothiazolylidene)- (9CI) structure
Cyanamide,(3-methyl-2(3H)-benzothiazolylidene)- (9CI) structure

Cyanamide,(3-methyl-2(3H)-benzothiazolylidene)- (9CI)

Iupac Name:2-methylpropyl acetate
CAS No.:110-19-0
Molecular Weight:116.16
1. Names and Identifiers
1.1 Name
Cyanamide,(3-methyl-2(3H)-benzothiazolylidene)- (9CI)
1.2 Synonyms

(3-Methyl-1,3-benzothiazol-2(3H)-ylidene)cyanamide (3-methyl-1,3-benzothiazol-2-ylidene)cyanamide (3-METHYL-2(3H)-BENZOTHIAZOLYLIDENE)-CYANAMIDE 92819-62-0 CTK5H1738 D2,N-Benzothiazolinecarbamonitrile,3-methyl- (7CI) DTXSID40560350

1.3 CAS No.
110-19-0
1.4 CID
8038
1.5 Molecular Formula
C7H7NO2S (isomer)
1.6 Inchi
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
1.7 InChkey
GJRQTCIYDGXPES-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)COC(=O)C
1.9 Isomers Smiles
CC(C)COC(=O)C
2. 3D Conformer
3. Properties
3.1 Melting Point
-99℃
3.2 Vapour
18mmHg at 25°C
3.3 Refractive Index
1.389-1.391
4. Safety and Handling
4.1 Risk Statements
R11;R66
4.2 Safety Statements
S16;S23;S25;S29;S33
4.3 HazardClass
3
4.3 PackingGroup
II
4.4 Transport
UN 1213
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

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

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:116.16g/mol
  • Molecular Formula:C7H7NO2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:116.084
  • Monoisotopic Mass:116.084
  • Complexity:76.6
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:8
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAI AACQCAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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