2-hydroxy-2-phenylacetonitrile

• ChemBase ID: 104282
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: OC(C#N)c1ccccc1
• Canonical SMILES: OC(c1ccccc1)C#N
• InChI: InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
• InChIKey: NNICRUQPODTGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-phenylacetonitrile
• IUPAC Traditional name: mandelonitrile
• Synonyms: MANDELONITRILE; α-Hydroxyphenylacetonitrile; DL-MANDELONITRILE; α-hydroxybenzeneacetonitrile; alpha-Hydroxyphenylacetonitrile; α-Hydroxyphenylacetonitrile; Benzaldehyde cyanohydrin; Mandelic acid nitrile; Mandelonitrile; 苯乙醇腈; α-氰基苄醇; 杏仁腈; 苯甲氰醇; 扁桃腈

Database IDs

• CAS Number: 532-28-5
• EC Number: 208-532-7
• MDL Number: MFCD00004487
• Beilstein Number: 2207122
• Merck Index: 145719
• PubChem SID: 24847259; 162091522; 24847412
• PubChem CID: 10758
• CHEBI ID: 16910
• Chemspider ID: 10304
• KEGG ID: C00561
• Wikipedia Title: Mandelonitrile

CALCULATED PROPERTIES

• Acid pKa: 11.795695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9537843
• LogD (pH = 7.4): 0.95376706
• Log P: 0.9537845
• Molar Refractivity: 37.6831 cm^3
• Polarizability: 14.46246 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C; 28-30 °C
• Boiling Point: 168-170°C; 170 °C; 170 °C(lit.); 170°C
• Flash Point: 113 °C; 206.6 °F; 97 °C; 97°C(206°F)
• Density: 1.117 g/mL at 25 °C; 1.117 g/mL at 25 °C(lit.); 1.118; 1.12 g/ml
• Refractive Index: 1.5315; n20/D 1.530; n20/D 1.530(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: OO8400000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25-41; 25-38-41-50/53; R:22-36/37/38; R23/24/25 R36/37/38 R41
• Safety Statements: 20-23-26-36/37/39-45-57; 22-26-36/37/39-45; S:20-25-26-37/39; S22 S26 S36/37/39 S45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• Main Hazard: toxic
• GHS Hazard statements: H301-H311-H318-H331; H301-H315-H318-H400-H410
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3276 6.1/PG 3

Product Information

• Purity: ≥85% (GC); tech. 80%
• Grade: technical; technical grade
• Linear Formula: C6H5CH(OH)CN

DETAILS

MP Biomedicals - 05215680

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155331

Brown liquid. 1 ml = approx. 1.12 g

Sigma Aldrich - 116025

Packaging
50 g in glass bottle