(3,5-dimethyl-1H-pyrazol-1-yl)methanol

• ChemBase ID: 85735
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(nc(C)cc1C)CO
• Canonical SMILES: Cc1cc(nn1CO)C
• InChI: InChI=1S/C6H10N2O/c1-5-3-6(2)8(4-9)7-5/h3,9H,4H2,1-2H3
• InChIKey: OBENDWOJIFFDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethyl-1H-pyrazol-1-yl)methanol
• IUPAC Traditional name: (3,5-dimethylpyrazol-1-yl)methanol
• Synonyms: 3,5-Dimethylpyrazole-1-methanol; 3,5-DIMETHYL PYRAZOLE-1-CARBINOL; (3,5-dimethyl-1H-pyrazol-1-yl)methanol; 3,5-Dimethyl-1-hydroxymethyl-1H-pyrazole; 3,5-Dimethyl-1H-pyrazole-1-carbinol; 3,5-Dimethyl-1H-pyrazole-1-methanol; 3,5-二甲基吡唑-1-甲醇; 3,5-二甲基-1H-吡唑-1-甲醇

Database IDs

• CAS Number: 85264-33-1
• EC Number: 286-553-0
• MDL Number: MFCD00020738
• Beilstein Number: 115623
• PubChem SID: 24859962; 162072851
• PubChem CID: 96393

CALCULATED PROPERTIES

• Acid pKa: 13.168947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15036528
• LogD (pH = 7.4): 0.15201448
• Log P: 0.1520363
• Molar Refractivity: 45.8044 cm^3
• Polarizability: 13.131509 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C; 107-111°C; 108°C; 110-112 °C(lit.)
• Hydrophobicity(logP): 0.04

Safety Information

• RTECS: UQ7159000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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%; 98+%; 99%
• Empirical Formula (Hill Notation): C6H10N2O

DETAILS

MP Biomedicals - 05204786

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 331457

Packaging
25 g in glass bottle