4-chloropyridin-3-amine

• ChemBase ID: 13677
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1cncc(c1Cl)N
• Canonical SMILES: Nc1cnccc1Cl
• InChI: InChI=1S/C5H5ClN2/c6-4-1-2-8-3-5(4)7/h1-3H,7H2
• InChIKey: GTLFLMZOABSJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridin-3-amine
• IUPAC Traditional name: 4-chloropyridin-3-amine
• Synonyms: 4-Chloro-pyridin-3-ylamine; 4-Chloro-3-pyridinamine; 3-Amino-4-chloropyridine; 3-Amino-4-chloropyridine; 4-Chloropyridin-3-amine; 4-chloropyridin-3-amine; 3-氨基-4-氯吡啶

Database IDs

• CAS Number: 20511-15-3
• MDL Number: MFCD00235124
• Beilstein Number: 110187
• PubChem SID: 160976984
• PubChem CID: 581932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50422096
• LogD (pH = 7.4): 0.53034616
• Log P: 0.5306921
• Molar Refractivity: 33.4063 cm^3
• Polarizability: 12.464681 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Slight Brown Crystalline Solid
• Melting Point: 58-63 °C; 59.5-60.5°C; 59-61°C; 59-62°C
• Hydrophobicity(logP): 1.058

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Toxic (T); X
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 25-37/38-41
• Safety Statements: 26-36/37; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335; H302-H312-H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338

Product Information

• Purity: 95%; 98%; 98+%
• Empirical Formula (Hill Notation): C5H5ClN2

DETAILS

Sigma Aldrich - 725056

Packaging
1 g in glass bottle