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Quinazoline,2,4-dichloro-6,7-dimethoxy-(CAS No. 27631-29-4)

Quinazoline,2,4-dichloro-6,7-dimethoxy- C10H8Cl2N2O2 (cas 27631-29-4) Molecular Structure

27631-29-4 Structure

Identification and Related Records

【Name】
Quinazoline,2,4-dichloro-6,7-dimethoxy-
【Iupac name】
2,4-dichloro-6,7-dimethoxyquinazoline
【CAS Registry number】
27631-29-4
【Synonyms】
2-Chloro-6,7-dimethoxyquinazolin-4-yl chloride
【Molecular Formula】
C10H8Cl2N2O2 (Products with the same molecular formula)
【Molecular Weight】
259.09
【Inchi】
InChI=1/C10H8Cl2N2O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3
【InChIKey】
DGHKCBSVAZXEPP-UHFFFAOYSA-N
【Canonical SMILES】
COC1=C(C=C2C(=C1)C(=NC(=N2)Cl)Cl)OC
【MOL File】
27631-29-4.mol

Chemical and Physical Properties

【Appearance】
white powder
【Density】
1.424 g/cm3
【Melting Point】
172-177℃
【Boiling Point】
340.5 °C at 760 mmHg
【Vapour】
0mmHg at 25°C
【Refractive Index】
1.614
【Flash Point】
159.7 °C
【Computed Properties】
Molecular Weight:259.08872 [g/mol]
Molecular Formula:C10H8Cl2N2O2
XLogP3-AA:3.4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:2
Exact Mass:257.996283
MonoIsotopic Mass:257.996283
Topological Polar Surface Area:44.2
Heavy Atom Count:16
Formal Charge:0
Complexity:245
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant;
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39

Supplier Location

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