1-phenylethan-1-ol

• ChemBase ID: 104499
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: CC(O)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)O
• InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
• InChIKey: WAPNOHKVXSQRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethan-1-ol
• IUPAC Traditional name: α-phenethyl alcohol; methylphenyl carbinol
• Synonyms: (±)-α-Methylbenzyl alcohol; (±)-1-Phenylethanol; Methyl phenyl carbinol; Styrallyl alcohol; Styrene alcohol; 1-Phenylethanol; (R)-(+)-sec-PHENYLETHYL ALCOHOL; (S)-(-)-sec-PHENYLETHYL ALCOHOL; DL-α-METHYLPHENYLCARBINOL; (±)-1-Phenylethanol; α-Methylbenzyl alcohol; alpha-Methylbenzyl alcohol; (±)-α-甲基苄醇; (±)-1-苯乙醇; 甲基苯基甲醇; 苏合香醇; 苯乙烯醇; 1-苯基乙醇; (±)-1-苯乙醇; α-甲基苄醇; (+/-)-1-苯基乙醇

Database IDs

• CAS Number: 1445-91-6; 13323-81-4; 1517-69-7; 98-85-1
• EC Number: 236-361-8; 202-707-1
• MDL Number: MFCD00004508
• Beilstein Number: 1905149
• PubChem SID: 24887134; 24901252; 162091645; 24846339; 24898193
• PubChem CID: 7409
• FEMA ID: 2685
• Council of Europe Number: 2030
• Flavis Number: 2.064

CALCULATED PROPERTIES

• Acid pKa: 14.807494
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6224711
• LogD (pH = 7.4): 1.6224711
• Log P: 1.6224711
• Molar Refractivity: 37.2927 cm^3
• Polarizability: 14.639806 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-20 °C(lit.); 19-20°C; 20°C; 9-11°C
• Boiling Point: 203-205°C; 204 °C/745 mmHg(lit.); 204°C; 98°C
• Flash Point: 186.8 °F; 85°C; 86 °C
• Density: 1.01 g/ml; 1.012; 1.012 g/mL at 25 °C(lit.); 1.013 g/ml
• Refractive Index: n20/D 1.527; n20/D 1.527(lit.); n20/D 1.528
• Vapor Pressure: 0.1 mmHg ( 20 °C)
• Vapor Density: 4.21 (vs air)
• Organoleptic: hyacinth

Safety Information

• Storage Condition: 2-8°C
• RTECS: DO9275000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2937; UN2937
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 3Z
• Risk Statements: 22-37/38-41; 22-38-41; R:22; R:22-36
• Safety Statements: 26-36/37/39; 26-39; S:26-36/37/39; S:36/37/39
• EU Classification: T1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318; H318-H315-H302-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2937 6.1/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥96.0% (GC); ≥98.0% (GC); ≥99%; 97%; 98%
• Grade: Halal; Kosher; purum
• Linear Formula: C6H5CH(OH)CH3

DETAILS

MP Biomedicals - 02156178

Resolving agent

MP Biomedicals - 05206520

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156177

Resolving agent

Sigma Aldrich - P13800

Packaging
1 kg in glass bottle
25, 500 g in glass bottle

Sigma Aldrich - W268518

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum