CAS 101617-91-8 2-Chloro-6-methoxyquinoline-3-carbonitrile (HCID 865612)

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Basic information

CAS: 101617-91-8
Standard SMILES: COc1ccc2nc(Cl)c(C#N)cc2c1
InChIKey: AMFXVCDHDIEGIM-UHFFFAOYSA-N
Molecular formula: C11H7ClN2O
Average molar mass: 218.64 g/mol
Monoisotopic mass: 218.02469052

Names & identifiers

Preferred name: 2-Chloro-6-methoxyquinoline-3-carbonitrile
IUPAC: 2-chloro-6-methoxyquinoline-3-carbonitrile
English name: 2-CHLORO-6-METHOXYQUINOLINE-3-CARBONITRILE
Molecular formula: C11H7ClN2O
Molecular weight: 218.64

Names & synonyms

2-Chloro-6-methoxyquinoline-3-carbonitrile101617-91-8MFCD027404223-Quinolinecarbonitrile, 2-chloro-6-methoxy-2-CHLORO-6-METHOXY-3-QUINOLINECARBONITRILEAKOS BB-75763-Quinolinecarbonitrile,2-chloro-6-methoxy-2-chloro-3-cyano-6-methoxyquinolineOprea1_231687Oprea1_650306MLS000693020SCHEMBL1289560

Show more names

CHEMBL1349554DTXSID80357721AMFXVCDHDIEGIM-UHFFFAOYSA-NHMS1620L19HMS2638D17HMS3362B18BEA61791AKOS000589750

Database identifiers

CAS: 101617-91-8
PubChem CID: 865612
DTXSID: DTXSID80357721
ChEMBL: CHEMBL1349554
Nikkaji: J2.990.972E

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 45.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 275

Physicochemical properties

Melting point: 157 · 157-160 °C
Boiling point: 396.5 · 396.5±37.0 °C(Predicted)
Density: 1.36 · 1.36±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: -2.94 · -2.94±0.50(Predicted)
form: powder
color: Light brown
InChI: 1S/C11H7ClN2O/c1-15-9-2-3-10-7(5-9)4-8(6-13)11(12)14-10/h2-5H,1H3
InChIKey: AMFXVCDHDIEGIM-UHFFFAOYSA-N
SMILES: Clc1nc2c(cc(cc2)OC)cc1C#N
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 271 · P271-P260-P280

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 2933499090
risk_code: 25-41
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 45-39-26
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
Precautionary statements: P271-P260-P280