CAS 644-98-4 2-Isopropylpyridine (HCID 69523)

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Basic information

CAS: 644-98-4
Standard SMILES: CC(C)c1ccccn1
InChIKey: PFYPDUUXDADWKC-UHFFFAOYSA-N
Molecular formula: C8H11N
Average molar mass: 121.18 g/mol
Monoisotopic mass: 121.08914936

Names & identifiers

Preferred name: 2-Isopropylpyridine
IUPAC: 2-propan-2-ylpyridine
English name: 2-ISOPROPYL PYRIDINE
Molecular formula: C8H11N
Molecular weight: 121.18

Names & synonyms

2-Isopropylpyridine644-98-4Pyridine, 2-(1-methylethyl)-2-(2-Pyridyl)propane7IZ3XFD8G4PYRIDINE, 2-ISOPROPYL-EINECS 211-426-3NSC-42615NSC 42615RefChem:473929211-426-3InChI=1/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H

Show more names

2-(1-Methylethyl)-Pyridine

2-Isopropyl pyridine2-propan-2-ylpyridineMFCD00047438isopropylpyridine2-(propan-2-yl)pyridine2-isopropyl-pyridine75981-47-4NSC42615

Database identifiers

CAS: 644-98-4、75981-47-4
PubChem CID: 69523
DTXSID: DTXSID10862353
UNII: 7IZ3XFD8G4
EC Number: 211-426-3
Nikkaji: J135.631C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 78

Physicochemical properties

Melting point: -141 °C · -141°C
Boiling point: 160 ℃ · 160℃
Density: 1.45 · 1.45
FLAVIS Number: 14.124 · 14.124 | 2-Isopropylpyridine
refractive index: 1.523 · 1.5230
Flash point: 23 ℃ · 23℃
storage temp.: Inert atmosphere,Room Temperature
form: liquid
pka: 1 · pK1:5.83(+1) (25°C)
color: Light brown
Odor: 0.01 % · at 0.01 % in propylene glycol. green vegetable cortex
Odor Type: green
InChI: InChI=1S/C8H11N/c1-7(2)8-5-3-4-6-9-8/h3-7H,1-2H3
InChIKey: PFYPDUUXDADWKC-UHFFFAOYSA-N
SMILES: C1(C(C)C)=NC=CC=C1
LogP: 2.206 · 2.206 (est)
FDA UNII: 7 IZ3XFD8G4 · 7IZ3XFD8G4

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1377 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.