benzyl N-(2-hydroxyethyl)carbamate

• ChemBase ID: 148621
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1ccc(cc1)COC(=O)NCCO
• Canonical SMILES: OCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C10H13NO3/c12-7-6-11-10(13)14-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,11,13)
• InChIKey: SAGINAGERRNGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-hydroxyethyl)carbamate
• IUPAC Traditional name: benzyl N-(2-hydroxyethyl)carbamate
• Synonyms: 2-(Z-Amino)ethanol; Benzyl N-(2-hydroxyethyl)carbamate; N-Z-Ethanolamine; benzyl N-(2-hydroxyethyl)carbamate; Benzyl (2-hydroxyethyl)carbamate; 2-苄氧羰基氨基-1-乙醇; N-(2-羟基乙基)氨基甲酸苄酯; N-(苄氧羰基氨基)-1-乙醇

Database IDs

• CAS Number: 77987-49-6
• MDL Number: MFCD00191060
• Beilstein Number: 2050891
• PubChem SID: 24865494; 24890262; 162242796
• PubChem CID: 280458

CALCULATED PROPERTIES

• Acid pKa: 14.540132
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.84704995
• LogD (pH = 7.4): 0.84704995
• Log P: 0.84704995
• Molar Refractivity: 51.8911 cm^3
• Polarizability: 20.226488 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.); 60-63 °C
• Boiling Point: 215 °C/15 mmHg(lit.)
• Hydrophobicity(logP): 0.992

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: HOCH2CH2NHCO2CH2C6H5

DETAILS

Sigma Aldrich - 407909

Packaging
5, 25, 100 g in glass bottle