benzyl carbamate

• ChemBase ID: 108421
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: NC(=O)OCc1ccccc1
• Canonical SMILES: NC(=O)OCc1ccccc1
• InChI: InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
• InChIKey: PUJDIJCNWFYVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl carbamate
• IUPAC Traditional name: O-benzyl carbamate
• Synonyms: Carbamic acid benzyl ester; Z-NH_2; Benzyl carbamate; BENZYL CARBAMATE; 氨基甲酸苄酯

Database IDs

• CAS Number: 621-84-1
• EC Number: 210-710-4
• MDL Number: MFCD00007965
• Beilstein Number: 1865635
• PubChem SID: 24891616; 24853017; 162094455
• PubChem CID: 12136

CALCULATED PROPERTIES

• Acid pKa: 15.426952
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.313476
• LogD (pH = 7.4): 1.313476
• Log P: 1.313476
• Molar Refractivity: 40.7021 cm^3
• Polarizability: 15.910181 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89°C; 86-89 °C; 86-89 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (HPLC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: NH2COOCH2C6H5

DETAILS

MP Biomedicals - 05207299

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B18200

Packaging
25, 100 g in poly bottle

REFERENCES

• Similarly, dichloroalkylphosphines give the corresponding phosphinic acids.
• Useful protected ammonia equivalent; the benzyloxycarbonyl (Cbz) group can be cleaved by hydrogenolysis or with HBr. Used in a one-pot route to 1-aminoalkanephosphonic acids: Synthesis, 479 (1978):