Isochroman

Details:

1. Introduction of Isochroman

Isochroman (CAS NO.493-05-0) is a colorless to yellowish liquid and can be used in manufacturing spices. Our Isochroman is NLT98.0% and can be manufactured 5 metric ton per year. Besides, it is in stock and can be sent from the beijing port. Whereas, please send the payment via L/C or T/T.

Other specificaion:

Appearance: Colorless to yellowish liquid
Moisture: NMT0.2%
Assay:  NLT98.0%

Packaging: 250kg/NET Plastic Drum
               Plastic Drum Size: 200L, 560*890mm，tare weight: 20.0-20.5kg  



Synonyms: 3,4-Dihydro-1H-2-benzopyran
Fomular: C₉H₁₀O
M.W.: 134.18
Feature: Colorless to yellowish liquid, n20/D 1.543-1.545, d20/4 1.067, bp75°C, fp65°C

2. Basic information of Isochroman

1) Properties:

(1)XLogP3-AA: 1.6; (2)H-Bond Acceptor: 1; (3)Exact Mass: 134.073165; (4)MonoIsotopic Mass: 134.073165; (5)Topological Polar Surface Area: 9.2; (6)Heavy Atom Count: 10; (7)Complexity: 111; (8)Covalently-Bonded Unit Count: 1; (9)Feature 3D Acceptor Count: 1; (10)Feature 3D Ring Count: 2; (11)Effective Rotor Count: 0.8; (12)Conformer Sampling RMSD: 0.4; (13)CID Conformer Count: 1.

2) Descriptors of Structure

InChI: InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2
InChIKey: HEBMCVBCEDMUOF-UHFFFAOYSA-N
Canonical SMILES: C1COCC2=CC=CC=C21
IUPAC Name: 3,4-dihydro-1H-isochromene

3) Production of Isochroman

Heated reaction between Phthaldialdehyde bromide and aqueous potassium carbonate, or benzo-β-gluco-catalytic reduction system can be produce the Isochroman (CAS NO.493-05-0).

4) Application

This product is coumarin and plant pigment basic structure, hence it can be used as a raw material for synthetic spices and pigment.

Used for Ropinirole Intermediate.