5-chloro-2-methyl-1,3-benzoxazole

• ChemBase ID: 137591
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: Cc1nc2cc(ccc2o1)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)C
• InChI: InChI=1S/C8H6ClNO/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
• InChIKey: HJCIGAUHTJBHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-1,3-benzoxazole
• IUPAC Traditional name: 5-chloro-2-methyl-1,3-benzoxazole
• Synonyms: 5-Chloro-2-methylbenzoxazole; 5-chloro-2-methylbenzoxazole

Database IDs

• CAS Number: 19219-99-9
• EC Number: 242-888-4
• MDL Number: MFCD00022850
• PubChem SID: 24865250; 162231853
• PubChem CID: 29510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.046967
• LogD (pH = 7.4): 2.0469747
• Log P: 2.046975
• Molar Refractivity: 41.9686 cm^3
• Polarizability: 17.45245 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57 °C(lit.)
• Boiling Point: 218-220 °C(lit.)

Safety Information

• RTECS: DM4790000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H6ClNO