phenylmethanol

• ChemBase ID: 105712
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: OCc1ccccc1
• Canonical SMILES: OCc1ccccc1
• InChI: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
• InChIKey: WVDDGKGOMKODPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylmethanol
• IUPAC Traditional name: benzyl alcohol
• Synonyms: phenylmethanol; Benzyl alcohol, ACS; BENZYL ALCOHOL, USP/N.F; Benzene Carbinol; Benzenemethanol; Benzoyl Alcohol; Hydroxytoluene; aplha-Hydroxytoluene; Phenolcarbinol; Phenylcarbinol; Phenyl Methanol; Phenylmethyl Alcohol; alpha-Toluenol; BENZYL ALCOHOL; BENZYL ALCOHOL ACS REAGENT GRADE; Benzyl alcohol; Alcohol benzylicus; 苯甲醇, ACS; 苯甲醇; 苯甲醇; 苄醇

Database IDs

• CAS Number: 100-51-6
• EC Number: 202-859-9
• MDL Number: MFCD00004599
• Beilstein Number: 878307
• Merck Index: 141124
• PubChem SID: 24867866; 24848025; 24865125; 24846793; 24900875; 162092393; 24900876; 24854469; 24858412
• PubChem CID: 244
• CHEBI ID: 17987
• CHEMBL: 720
• Chemspider ID: 13860335
• FEMA ID: 2137
• KEGG ID: D00077
• Unique Ingredient Identifier: LKG8494WBH
• Wikipedia Title: Benzyl_alcohol
• Council of Europe Number: 58
• Flavis Number: 2.01
• E Number: E1519

CALCULATED PROPERTIES

• Acid pKa: 15.019332
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.205896
• LogD (pH = 7.4): 1.205896
• Log P: 1.205896
• Molar Refractivity: 32.8739 cm^3
• Polarizability: 12.794039 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble33 mg/mL at 20 °C, clear, colorless; H2O: soluble33 mg/mL, clear, colorless
• Apperance: APHA: ≤20; Liquid
• Melting Point: -15°C; -15.3 °C; -15°C; -16--13 °C(lit.)
• Boiling Point: 203-205 °C(lit.); 205 °C; 205°C; 205.4 °C at 1013 hPa; 205°C
• Flash Point: 100°C(212°F); 101 °C (closed cup); 204.8 °F; 96 °C
• Auto Ignition Point: 436 °C (817 °F); 817 °F
• Density: 1.044 g cm^-3; 1.0442 g/cm^3 at 22.5 °C; 1.045; 1.045 g/mL at 25 °C(lit.)
• Refractive Index: 1.5400; n20/D 1.539(lit.); n20/D 1.539-1.541; n20/D 1.541
• Vapor Pressure: .03 hPa at 20 °C; 13.3 mmHg ( 100 °C); 3.75 mmHg ( 77 °C)
• Vapor Density: 3.7 (vs air); 3.72 (air = 1)
• pKa: 15.4
• Organoleptic: berry; cherry; grapefruit; citrus; walnut

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DN3150000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22; R:20/22
• Safety Statements: 26; S:26
• TSCA Listed: 是
• EU Index: 603-057-00-5
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515); FDA 21 CFR (175.105); FDA 21 CFR (175.300); FDA 21 CFR (177.1210); FDA 21 CFR (73.1001)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99%; ≥98%; ≥98.0% (GC); ≥98.5%; ≥99%; ≥99.0%; ≥99.0% (GC); ≥99.5% (GC); ≥99.8% (GC); 99%; 99.8%; 99+%; 99-100.5% (GC)
• Grade: ACS; ACS reagent; analytical standard; anhydrous; FG; Halal; JSFA; Kosher; natural; NF; NI; Ph Eur; puriss.; puriss. p.a.; purum; REAGENT; ReagentPlus®; SAJ first grade; SAJ special grade; TraceCERT®; USP
• Packaging: ampule of 1000 mg
• Suitability: complies for identity (IR); in accordance for appearance of solution; suitable for neutral marker for measuring electroosmotic flow (EOF)
• Ignition Residue: ≤0.002% (as SO4); ≤0.005%; ≤0.005% (as SO4)
• Evaporation Residue: ≤0.005%; ≤0.05%
• Impurities: <0.003% water; <0.005% water(100 mL pkg); ≤0.0001% heavy metals (as Pb); ≤0.001% chlorinated compounds (as Cl); ≤0.001% peroxides (as H2O2); ≤0.01% Benzaldehyde (C6H5CHO); ≤0.01% benzaldehyde (C6H5CHO); ≤0.01% free acid (as C6H5COOH); ≤0.02% acetophenone; ≤0.02% Acetophenone (C6H5COCH3); ≤0.02% free acid (as C6H5COOH); ≤0.02% halogenated compounds (as Cl); ≤0.03% free acid (as benzoic acid); ≤0.04% sum peaks before benzyl alcohol (GC); ≤0.05% non-volatile matter; ≤0.1% benzaldehyde (GC); ≤0.1% water (Karl Fischer); ≤0.10% cyclohexylmethanol (GC); ≤0.15% benzaldehyde (GC); ≤0.2% related subst. (GC); ≤0.3% sum peaks after benzyl alcohol (GC); related substances, in accordance; residual solvents, complies
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.5 mg/kg; Fe: ≤1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤2 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Quality: meets analytical specification of Ph. Eur., BP, NF
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to PhEur Y0000167; traceable to USP 1061901
• Peroxide value: ≤5
• Linear Formula: C6H5CH2OH

DETAILS

MP Biomedicals - 02193822

Purity: 99%

MP Biomedicals - 02193882

ACS Reagent Grade
Purity: 99%

Sigma Aldrich - W213713

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - 13162

Application
not intended for parenteral use

Sigma Aldrich - W213705

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

Sigma Aldrich - 305197

Packaging
1, 6×1, 2 L in Sure/Seal™
100 mL in Sure/Seal™

Sigma Aldrich - 24122

Packaging
bottled under inert gas

Sigma Aldrich - 402834

Packaging
1, 2, 2.5, 4×4 L in glass bottle
100, 500 mL in glass bottle
20 L in steel drum

Sigma Aldrich - 39971

General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 33055

Packaging
bottled under inert gas

Sigma Aldrich - 108006

Packaging
1, 4 L in glass bottle
100, 500 mL in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC