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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Organic Intermediates  /  Organic Intermediate  /  Hormones and synthetic substitutes
Ethanol, 1,2-dimethoxy- structure
Ethanol, 1,2-dimethoxy- structure

Ethanol, 1,2-dimethoxy-

Iupac Name:1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CAS No.:133454-47-4
Molecular Weight:426.488
1. Names and Identifiers
1.1 Name
Ethanol, 1,2-dimethoxy-
1.2 Synonyms

1,2-dimethoxyethanol 253447-30-2

1.3 CAS No.
133454-47-4
1.4 CID
71360
1.5 Molecular Formula
C26H28N4O6 (isomer)
1.6 Inchi
InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
1.7 InChkey
XMXHEBAFVSFQEX-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
1.9 Isomers Smiles
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC
2. 3D Conformer
3. Properties
3.1 Melting Point
118-120°C
3.2 Vapour
4.6E-14mmHg at 25°C
3.3 Refractive Index
1.57
4. Safety and Handling
4.1 Risk Statements
11-23/24/25-39/23/24/25
4.2 Safety Statements
16-36/37-45
4.3 Hazard Note
H301; H413
4.4 Transport
UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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:426.488g/mol
  • Molecular Formula:C26H28N4O6
  • Compound Is Canonicalized:True
  • Exact Mass:426.195
  • Monoisotopic Mass:426.195
  • Complexity:586
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:64.8A^2
  • Heavy Atom Count:31
  • 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: AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHwAEAAAADQzhng4yhtMQBACp A6RyQgCCCAAkIAAomCE+zNoNJrqEtZuGOaLmwBmK6ceazPDOIAABAAAIQABAAAIAABCAAAAAAAAA AA==
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