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β-Arabinopyranose, 1,2,3,4-tetrakis-O-(trimethylsilyl)- (9CI) structure
β-Arabinopyranose, 1,2,3,4-tetrakis-O-(trimethylsilyl)- (9CI) structure

β-Arabinopyranose, 1,2,3,4-tetrakis-O-(trimethylsilyl)- (9CI)

Iupac Name:benzoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CAS No.:145202-66-0
Molecular Weight:391.475
1. Names and Identifiers
1.1 Name
β-Arabinopyranose, 1,2,3,4-tetrakis-O-(trimethylsilyl)- (9CI)
1.2 CAS No.
145202-66-0
1.3 CID
77997
1.4 Molecular Formula
C41H76O8 (isomer)
1.5 Inchi
InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)
1.6 InChkey
JPRXYLQNJJVCMZ-UHFFFAOYSA-N
1.7 Canonical Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3.C1=CC=C(C=C1)C(=O)O
1.8 Isomers Smiles
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3.C1=CC=C(C=C1)C(=O)O
2. Properties
3.1 Melting point
178-180℃
3.1 Boiling point
277.1±29.0 °C(Predicted)
3.1 Refractive index
1.645
3.1 Vapour pressure
2.58E-10mmHg at 25°C
3.1 Precise Quality
391.20100
3.1 PSA
87.04000
3.1 logP
3.29660
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
61
4.1 Safety Statements
R34:Causes burns.
4.1 Hazard Declaration
H360
4.1 RIDADR
HAZARD
4.1 Caution Statement
P201-P280-P308 + P313
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:391.475g/mol
  • Molecular Formula:C41H76O8
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:391.20082506
  • Monoisotopic Mass:391.20082506
  • Complexity:412
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87
  • Heavy Atom Count:29
  • 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
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