[(1S,2R)-2-isocyanatocyclopropyl]benzene

• ChemBase ID: 146173
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1ccc(cc1)[C@@H]1C[C@H]1N=C=O
• Canonical SMILES: O=C=N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C10H9NO/c12-7-11-10-6-9(10)8-4-2-1-3-5-8/h1-5,9-10H,6H2/t9-,10+/m0/s1
• InChIKey: DYUXVJAFBUZREW-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R)-2-isocyanatocyclopropyl]benzene
• IUPAC Traditional name: [(1S,2R)-2-isocyanatocyclopropyl]benzene
• Synonyms: trans-2-Phenylcyclopropyl isocyanate; 反-2-苯基环丙基异氰酸酯

Database IDs

• CAS Number: 63009-74-5
• MDL Number: MFCD00001273
• PubChem SID: 162240372; 24848144
• PubChem CID: 255285

CALCULATED PROPERTIES

• Log P: 1.9217218
• Molar Refractivity: 45.116 cm^3
• Polarizability: 17.376259 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9217218
• LogD (pH = 7.4): 1.9217218

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/0.5 mmHg(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.074 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.546(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-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 2206 6.1/PG 3

Product Information

• Purity: 90%
• Linear Formula: C6H5C3H4NCO

DETAILS

Sigma Aldrich - 134317

Packaging
5 g in ampule