propan-2-yl N-phenylcarbamate

• ChemBase ID: 104212
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CC(C)OC(=O)Nc1ccccc1
• Canonical SMILES: CC(OC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
• InChIKey: VXPLXMJHHKHSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-phenylcarbamate
• IUPAC Traditional name: isopropyl phenyl carbamate
• Synonyms: Propham; Isopropyl carbanilate; Isopropyl N-phenylcarbamate; IPC; ISOPROPYL N-PHENYL-CARBAMATE; Propham solution; Isopropyl phenylcarbamate; N-苯基氨基甲酸异丙酯; 苯胺灵; N-苯基胺基甲酸异丙酯; 苯胺灵 溶液

Database IDs

• CAS Number: 122-42-9
• EC Number: 204-542-0
• MDL Number: MFCD00026382
• Beilstein Number: 2209666
• PubChem SID: 24869360; 24899238; 24869175; 162091557
• PubChem CID: 24685

CALCULATED PROPERTIES

• Acid pKa: 13.035543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6036303
• LogD (pH = 7.4): 2.6036294
• Log P: 2.6036303
• Molar Refractivity: 51.712 cm^3
• Polarizability: 19.579397 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: tan crystalline
• Melting Point: 86-89°C; 96°C
• Flash Point: 11 °C; 52 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FD9100000
• European Hazard Symbols: Flammable (F); Toxic (T); X; Harmful (Xn)
• UN Number: 1230; 2757
• German water hazard class: 1; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; III
• Australian Hazchem: 2X
• Risk Statements: 11-23/24/25-39/23/24/25; 22; R:22
• Safety Statements: 26-36/37; 7-16-45; S:36/37/39
• EU Classification: T7
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 96%; 99%
• Concentration: 100 ng/μL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C10H13NO2

DETAILS

MP Biomedicals - 02155129

(IPC) Purity: 99% Tan crystals. Inhibitor of plant metabolism.

Sigma Aldrich - I5377

Other Notes
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Sigma Aldrich - 45898

Legal Information
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Sigma Aldrich - 45641

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