Benzonitrile,3-methoxy-4-methyl- supplier

Name
3-METHOXY-4-METHYLBENZONITRILE
EINECS
CAS No. 3556-60-3
Article Data9
CAS DataBase
Density 1.062 g/cm³
Solubility
Melting Point 51-52.5℃
Formula C₉H₉NO
Boiling Point 247.174 °C at 760 mmHg
Molecular Weight 147.177
Flash Point 102.853 °C
Transport Information
Appearance
Safety
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms 4-Methyl-3-methoxybenzonitrile;3-Methoxy-4-methylcyanobenzene;3-Methoxy-4-methylbenzonitrile;m-Anisonitrile,4-methyl- (7CI,8CI);
PSA 33.02000
LogP 1.87528

Benzonitrile,3-methoxy-4-methyl- Specification

The Benzonitrile,3-methoxy-4-methyl-, with the CAS registry number 3556-60-3, has the systematic name of 3-methoxy-4-methylbenzonitrile. It is a kind of irritant chemical, and belongs to the following product categories: Aromatic Nitriles; Anisoles, Alkyloxy Compounds & Phenylacetates; Nitriles. And the molecular formula of the chemical is C₉H₉NO.

The characteristics of Benzonitrile,3-methoxy-4-methyl- are as followings: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 17; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 260; (8)ACD/KOC (pH 7.4): 260; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.522; (14)Molar Refractivity: 42.308 cm³; (15)Molar Volume: 138.61 cm³; (16)Polarizability: 16.772×10^-24cm³; (17)Surface Tension: 40.613 dyne/cm; (18)Density: 1.062 g/cm³; (19)Flash Point: 102.853 °C; (20)Enthalpy of Vaporization: 48.432 kJ/mol; (21)Boiling Point: 247.174 °C at 760 mmHg; (22)Vapour Pressure: 0.026 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1ccc(cc1OC)C#N
(2)InChI: InChI=1/C9H9NO/c1-7-3-4-8(6-10)5-9(7)11-2/h3-5H,1-2H3
(3)InChIKey: QLJZMAGXHHXXMS-UHFFFAOYAJ

Product Name

3-METHOXY-4-METHYLBENZONITRILE

Benzonitrile,3-methoxy-4-methyl- Specification

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