N,N-dipropyl(benzylsulfanyl)formamide

• ChemBase ID: 157049
• Molecular Formular: C14H21NOS
• Molecular Mass: 251.38764
• Monoisotopic Mass: 251.1343853
• SMILES: CCCN(CCC)C(=O)SCc1ccccc1
• Canonical SMILES: CCCN(C(=O)SCc1ccccc1)CCC
• InChI: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
• InChIKey: NQLVQOSNDJXLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dipropyl(benzylsulfanyl)formamide
• IUPAC Traditional name: prosulfocarb
• Synonyms: S-Benzyl dipropylthiocarbamate; Prosulfocarb; S-苄基二丙基硫代氨基甲酸酯; 苄草丹

Database IDs

• CAS Number: 52888-80-9
• EC Number: 401-730-6
• MDL Number: MFCD00145179
• Beilstein Number: 4804364
• PubChem SID: 162251186; 24862492
• PubChem CID: 62020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.17034
• LogD (pH = 7.4): 4.17034
• Log P: 4.17034
• Molar Refractivity: 75.3856 cm^3
• Polarizability: 29.38461 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: FD3835000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-51/53
• Safety Statements: 24-37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H411
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H21NOS

DETAILS

Sigma Aldrich - 31141

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH