(2-chloropyridin-4-yl)methanol

• ChemBase ID: 22441
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: n1c(cc(CO)cc1)Cl
• Canonical SMILES: OCc1ccnc(c1)Cl
• InChI: InChI=1S/C6H6ClNO/c7-6-3-5(4-9)1-2-8-6/h1-3,9H,4H2
• InChIKey: UDDVPFLXGOBESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyridin-4-yl)methanol
• IUPAC Traditional name: (2-chloropyridin-4-yl)methanol
• Synonyms: 2-Chloropyridine-4-methanol; (2-chloropyridin-4-yl)methanol; (2-Chloro-4-pyridinyl)methanol; 2-Chloro-4-(hydroxymethyl)pyridine; (2-Chloro-4-pyridinyl)methanol; (2-Chloropyridin-4-yl)methanol; 2-Chloro-4-(hydroxymethyl)pyridine 97%; 2-氯吡啶-4-甲醇; 2-氯-4-(羟甲基)吡啶; (2-氯-4-吡啶基)甲醇

Database IDs

• CAS Number: 100704-10-7
• MDL Number: MFCD06858767
• PubChem SID: 160985748
• PubChem CID: 7062237

CALCULATED PROPERTIES

• Acid pKa: 14.694487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81243134
• LogD (pH = 7.4): 0.8124453
• Log P: 0.81244546
• Molar Refractivity: 36.5831 cm^3
• Polarizability: 13.845083 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64 °C; 63 - 65 °C; 64-66°C; 64-66°C; 65.5-67.5°C; 66 - 68°C
• Hydrophobicity(logP): 0.404

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-28-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6ClNO

DETAILS

Sigma Aldrich - 714445

Packaging
250 mg in glass bottle