2H-1,3-benzodioxol-5-ylmethanol

• ChemBase ID: 89446
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O1c2c(ccc(c2)CO)OC1
• Canonical SMILES: OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H8O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,9H,4-5H2
• InChIKey: BHUIUXNAPJIDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxol-5-ylmethanol
• IUPAC Traditional name: 1,3-benzodioxole-5-methanol
• Synonyms: Piperonyl alcohol; 1,3-Benzodioxole-5-methanol; 3,4-(Methylenedioxy)benzyl alcohol; 3,4-(Methylenedioxy)phenylmethanol; 3,4-Methylendioxybenzyl alcohol 98%; 3,4-Methylenedioxybenzyl Alcohol; PIPERONYL ALCOHOL; benzo[d][1,3]dioxol-5-ylmethanol; (1,3-Benzodioxol-5-yl)methanol; Piperonyl alcohol; 3,4-(Methylenedioxy)benzyl alcohol; 胡椒醇; 3,4-亚甲二氧基苯甲醇; 3,4-亚甲二氧苄醇; 5-羟甲基苯并-1,3-二噁环戊烷; 3,4-(亚甲二氧基)苄醇

Database IDs

• CAS Number: 495-76-1
• EC Number: 207-808-4
• MDL Number: MFCD00005836
• Beilstein Number: 136113
• PubChem SID: 162076326; 24898572; 24887360
• PubChem CID: 10322

CALCULATED PROPERTIES

• Acid pKa: 14.92659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8291295
• LogD (pH = 7.4): 0.8291295
• Log P: 0.8291295
• Molar Refractivity: 38.6408 cm^3
• Polarizability: 15.268672 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C(lit.); 50-55°C; 53-55°C
• Boiling Point: 156-158°C/16mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H8O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05217594

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P49406

Packaging
25, 100 g in poly bottle

REFERENCES

• Has been used, in the presence of imidazole, to esterify amino acids as a means of protection. The esters are rapidly cleaved by TFA: Austral. J. Chem., 24, 2193 (1971).