1,2,3,4-tetrahydronaphthalene-1,5-diol

• ChemBase ID: 148743
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1cc2c(c(c1)O)CCCC2O
• Canonical SMILES: OC1CCCc2c1cccc2O
• InChI: InChI=1S/C10H12O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,10-12H,2,4,6H2
• InChIKey: MYIDTCFDQGAVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalene-1,5-diol
• IUPAC Traditional name: 1,2,3,4-tetrahydronaphthalene-1,5-diol
• Synonyms: 1,2,3,4-Tetrahydro-1,5-naphthalenediol; 1,5-Dihydroxy-1,2,3,4-tetrahydronaphthalene; 1,5-dihydroxy-1,2,3,4-tetrahydroNaphthalene; 1,2,3,4-四氢-1,5-萘二醇; 1,5-二羟基-1,2,3,4-四氢萘

Database IDs

• CAS Number: 40771-26-4
• EC Number: 255-070-7
• MDL Number: MFCD00001735
• PubChem SID: 162242918; 24846888
• PubChem CID: 98286

CALCULATED PROPERTIES

• Polarizability: 18.103456 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.674296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8910947
• LogD (pH = 7.4): 1.8888334
• Log P: 1.8911237
• Molar Refractivity: 47.0366 cm^3

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - 109150

Packaging
25 g in poly bottle