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MOLPORT-007-827-898 structure
MOLPORT-007-827-898 structure

MOLPORT-007-827-898

Iupac Name:bis(benzotriazol-1-yl) carbonate
CAS No.:88544-01-8
Molecular Weight:296.24
1. Names and Identifiers
1.1 Name
MOLPORT-007-827-898
1.2 Synonyms

AKOS002004355 ethyl 1-(2-((3-fluorophenyl)amino)-2-oxoethyl)-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate ethyl 1-{2-[(3-fluorophenyl)amino]-2-oxoethyl}-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate F3411-2665 ZINC20986378

1.3 CAS No.
88544-01-8
1.4 CID
9839129
1.5 Molecular Formula
C22H19BRCLNO (isomer)
1.6 Inchi
InChI=1S/C13H8N6O3/c20-13(21-18-11-7-3-1-5-9(11)14-16-18)22-19-12-8-4-2-6-10(12)15-17-19/h1-8H
1.7 InChkey
PPQNDCSTOHZQEH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)N=NN2OC(=O)ON3C4=CC=CC=C4N=N3
1.9 Isomers Smiles
C1=CC=C2C(=C1)N=NN2OC(=O)ON3C4=CC=CC=C4N=N3
2. Properties
3.1 Melting Point
150 °C
3.2 Refractive Index
1.856
3. Safety and Handling
4.1 HazardClass
1.1A
4.2 Transport
0473
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable solids, Category 1

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity – single exposure, Category 3

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H335 May cause respiratory irritation

H350 May cause cancer

Precautionary statement(s)
Prevention

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

P240 Ground and bond container and receiving equipment.

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

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

P264 Wash ... thoroughly after handling.

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

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

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

P201 Obtain special instructions before use.

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

Response

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

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

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/…if you feel unwell.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

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

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:296.24g/mol
  • Molecular Formula:C22H19BRCLNO
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:296.06578814
  • Monoisotopic Mass:296.06578814
  • Complexity:389
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:97
  • Heavy Atom Count:22
  • 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. Recommended Suppliers
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di-(Benzotriazol-1-yl)carbonate
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Carbonic acid,bis(1H-benzotriazol-1-yl) ester
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Bis(1-benzotriazolyl) carbonate
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DI(1-BENZOTRIAZOLYL)CARBONATE
  • Purity:99%Packing: 200kg/bag FOB
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