(3,4-dichlorophenyl)methanol

• ChemBase ID: 69837
• Molecular Formular: C7H6Cl2O
• Molecular Mass: 177.02794
• Monoisotopic Mass: 175.97957017
• SMILES: C(c1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: OCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)3-7(6)9/h1-3,10H,4H2
• InChIKey: FVJIUQSKXOYFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dichlorophenyl)methanol
• IUPAC Traditional name: 3,4-dichlorobenzyl alcohol
• Synonyms: 3,4-Dichlorobenzyl alcohol; (3,4-Dichlorophenyl)methanol; 3,4-Dichlorobenzyl alcohol 97%; 3,4-Dichlorobenzyl alcohol; 3,4-DichlorobenzylAlcohol; 3,4-二氯苯甲醇; 3,4-二氯苄醇

Database IDs

• CAS Number: 1805-32-9
• EC Number: 217-299-0
• MDL Number: MFCD00004633
• Beilstein Number: 2082362
• PubChem SID: 162035562
• PubChem CID: 15728

CALCULATED PROPERTIES

• Acid pKa: 14.864543
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4139855
• LogD (pH = 7.4): 2.4139855
• Log P: 2.4139855
• Molar Refractivity: 42.4835 cm^3
• Polarizability: 16.594677 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38 °C(lit.); 36-38°C; 36-39°C; 37-39 °C
• Boiling Point: 130°C/3mm; 148-151 °C(lit.); 148-151°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21/22-36/37/38; 22-37/38-41-51/53
• Safety Statements: 26-36/37; 26-36/37/39-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H311-H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: Cl2C6H3CH2OH