(6-chloropyridin-3-yl)methanol

• ChemBase ID: 41652
• Molecular Formular: C6H6ClNO
• Molecular Mass: 143.57094
• Monoisotopic Mass: 143.0137915
• SMILES: n1c(Cl)ccc(c1)CO
• Canonical SMILES: OCc1ccc(nc1)Cl
• InChI: InChI=1S/C6H6ClNO/c7-6-2-1-5(4-9)3-8-6/h1-3,9H,4H2
• InChIKey: GOXYBEXWMJZLJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)methanol
• IUPAC Traditional name: (6-chloropyridin-3-yl)methanol
• Synonyms: (6-Chloro-3-pyridinyl)methanol; 2-Chloro-5-(hydroxymethyl)pyridine; (6-chloropyridin-3-yl)methanol; 2-Chloro-5-(hydroxymethyl)pyridine; 6-Chloropyridine-3-methanol; 2-Chloro-5-hydroxymethylpyridine; 2-Chloro-5-hydroxymethylpyridine; 6-氯吡啶-3-甲醇; 2-氯-5-羟甲基吡啶

Database IDs

• CAS Number: 21543-49-7
• EC Number: 000-000-0
• MDL Number: MFCD01075226
• Beilstein Number: 1525126
• PubChem SID: 24878126; 162046415
• PubChem CID: 177161

CALCULATED PROPERTIES

• Acid pKa: 14.655383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8124385
• LogD (pH = 7.4): 0.81244534
• Log P: 0.81244546
• Molar Refractivity: 36.5831 cm^3
• Polarizability: 13.844704 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C; 46-49°C; 46-49°C; 47 - 49 °C; 47-49°C; 51-54 °C(lit.)
• Boiling Point: 120°C/0.4mm; 120°C/0.4mm
• Hydrophobicity(logP): 0.404

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 536016

Packaging
5, 25 g in glass bottle