pyridin-4-ylmethanol

• ChemBase ID: 11754
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: OCc1ccncc1
• Canonical SMILES: OCc1ccncc1
• InChI: InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2
• InChIKey: PTMBWNZJOQBTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-4-ylmethanol; (pyridin-4-yl)methanol
• IUPAC Traditional name: 4-pyridinemethanol
• Synonyms: ω-Hydroxy-4-picoline; 4-(Hydroxymethyl)pyridine; 4-Pyridyl carbinol; 4-Pyridinemethanol; (Pyridin-4-yl)methanol; 4-(Hydroxymethyl)pyridine; Pyridine-4-methanol; 4-Pyridinemethanol; Pyridin-4-ylMethanol; ω-羟基-4-皮考啉; 4-(羟甲基)吡啶; 吡啶-4-甲醇; 4-吡啶甲醇

Database IDs

• CAS Number: 586-95-8
• EC Number: 209-590-6
• MDL Number: MFCD00006442
• Beilstein Number: 107850
• PubChem SID: 24879704; 24849153; 160975061
• PubChem CID: 11472

CALCULATED PROPERTIES

• Acid pKa: 14.795814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.116289005
• LogD (pH = 7.4): -0.013308825
• Log P: -0.011776378
• Molar Refractivity: 30.717 cm^3
• Polarizability: 11.881411 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C; 52-56 °C; 52-56 °C(lit.); 53-55°C; 53-55°C
• Boiling Point: 107-110 °C/1 mmHg(lit.); 141°C/12mm; 141°C/12mm
• Flash Point: 113 °C; 148°C(298°F); 235.4 °F

Safety Information

• Storage Warning: Hygroscopic; IRRITANT, HYGROSCOPIC, KEEP COLD; Irritant/Keep Cold/Hygroscopic
• RTECS: UT4691000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (NT); 98%; 99%
• Grade: technical
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

MP Biomedicals - 05217979

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 151629

Packaging
25, 100 g in poly bottle

REFERENCES

• Has been used to prepare 4-picolyl esters, by DCC coupling, as a polar protection method for the carboxyl group during peptide synthesis: J. Chem. Soc. (C), 1911 (1969). For further details of the 'handle' method of peptide synthesis, see 4-Chloromethylpyridine hydrochloride, A12859.