(3,4,5-Trimethoxyphenyl)Acetonitrile

CAS: 13338-63-1 | C11H13NO3

2D Structure

Loading 3D structure...

CAS Registry Number

13338-63-1

SMILES

COc1cc(CC#N)cc(OC)c1OC

InChI Key

ACFJNTXCEQCDBX-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	207.23 g/mol	CAS Common Chemistry
	207.22899999999998 g/mol	RDKit
	207.229 g/mol	RDKit
Canonical SMILES	N#CCC1=CC(OC)=C(OC)C(OC)=C1	CAS Common Chemistry
InChI	InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3	CAS Common Chemistry
InChI Key	InChIKey=ACFJNTXCEQCDBX-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	77 °C	CAS Common Chemistry
Name	(3,4,5-Trimethoxyphenyl)acetonitrile	CAS Common Chemistry
Heavy Atom Count	15	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	51.480000000000004 Å²	RDKit
	51.48 Å²	RDKit
LogP	1.7784799999999998	RDKit
	1.7785	RDKit
Molar Refractivity	55.41500000000004 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3636	RDKit
	0.36	chempirical lib
Exact Mass	207.089543276 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C11H13NO3.