2-chloro-1,3-benzoxazole

• ChemBase ID: 69954
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: o1c(nc2c1cccc2)Cl
• Canonical SMILES: Clc1nc2c(o1)cccc2
• InChI: InChI=1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• InChIKey: BBVQDWDBTWSGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,3-benzoxazole
• IUPAC Traditional name: benzoxazole, 2-chloro-
• Synonyms: 2-Chlorobenzoxazole; 2-Chlorobenzoxazole; 2-Chloro-1,3-benzoxazole; 2-氯苯并噁唑

Database IDs

• CAS Number: 615-18-9
• EC Number: 210-414-5
• MDL Number: MFCD00005766
• Beilstein Number: 115982
• PubChem SID: 24854228; 24856563; 162035679
• PubChem CID: 11986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2338798
• LogD (pH = 7.4): 2.2338798
• Log P: 2.2338798
• Molar Refractivity: 37.749 cm^3
• Polarizability: 15.843683 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7 - 9°C; 7 °C(lit.); 7°C
• Boiling Point: 201-202 °C(lit.); 201-202°C; 201-202°C
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 1.345; 1.345 g/mL at 25 °C(lit.); 1.390
• Refractive Index: 1.5660; n20/D 1.566(lit.); n20/D 1.567
• Hydrophobicity(logP): 2.212

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• RTECS: DM4680000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H227; H302-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (GC); 95%; 95+%; 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H4ClNO

DETAILS

Sigma Aldrich - 274089

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 23722

Other Notes
Reagent for the preparation of 2-benzoxazolyl ethers1; These may be used as active ethers for the preparation of alkyl phosphates2; Preparation of 2-chlorobenzoxazolium salts, activating agents3