benzyl N-(3-hydroxypropyl)carbamate

• ChemBase ID: 147198
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1ccc(cc1)COC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H15NO3/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,12,14)
• InChIKey: WXQCFKYWSKKNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-hydroxypropyl)carbamate
• IUPAC Traditional name: benzyl N-(3-hydroxypropyl)carbamate
• Synonyms: 3-(Z-Amino)propanol; Benzyl N-(3-hydroxypropyl)carbamate; Benzyl (3-hydroxypropyl)carbamate; Benzyl N-(3-hydroxypropyl)carbamate; 3-(Z-Amino)-1-propanol; 3-(Z-氨基)丙醇; N-(3-羟丙基)氨基甲酸苄酯; N-(3-羟基丙基)氨基甲酸苄酯; 3-(苄氧羰基氨基)-1-丙醇

Database IDs

• CAS Number: 34637-22-4
• MDL Number: MFCD01321351
• Beilstein Number: 2213856
• PubChem SID: 24890216; 24871568; 162241389
• PubChem CID: 562256

CALCULATED PROPERTIES

• Acid pKa: 15.391368
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9070097
• LogD (pH = 7.4): 0.9070097
• Log P: 0.9070097
• Molar Refractivity: 56.7565 cm^3
• Polarizability: 22.061943 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51 °C; 50-53 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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+%; 97%
• Grade: purum
• Linear Formula: HO(CH2)3NHCO2CH2C6H5
• Empirical Formula (Hill Notation): C11H15NO3

DETAILS

Sigma Aldrich - 478709

Packaging
25 g in glass bottle