2-(2-chlorophenoxy)ethan-1-ol

• ChemBase ID: 138704
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: c1ccc(c(c1)OCCO)Cl
• Canonical SMILES: OCCOc1ccccc1Cl
• InChI: InChI=1S/C8H9ClO2/c9-7-3-1-2-4-8(7)11-6-5-10/h1-4,10H,5-6H2
• InChIKey: FDQGMCQSIVZGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-chlorophenoxy)ethanol
• Synonyms: 2-(2-Chlorophenoxy)ethanol; 2-(2-氯苯氧)乙醇; 2-(2-氯苯氧基)乙醇

Database IDs

• CAS Number: 15480-00-9
• EC Number: 239-501-6
• MDL Number: MFCD00014034
• Beilstein Number: 1945576
• PubChem SID: 24864300; 162232955
• PubChem CID: 84933

CALCULATED PROPERTIES

• Acid pKa: 15.102074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7295172
• LogD (pH = 7.4): 1.7295172
• Log P: 1.7295172
• Molar Refractivity: 43.6183 cm^3
• Polarizability: 17.213482 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116°C/1mm; 168-169 °C/40 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.257; 1.257 g/mL at 25 °C(lit.)
• Refractive Index: 1.5530; n20/D 1.553(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 21/22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P322-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 98%
• Linear Formula: ClC6H4OCH2CH2OH