4-methylphenyl chloroformate

• ChemBase ID: 78525
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: O(c1ccc(cc1)C)C(=O)Cl
• Canonical SMILES: ClC(=O)Oc1ccc(cc1)C
• InChI: InChI=1S/C8H7ClO2/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5H,1H3
• InChIKey: XOFZPIYYMJUNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylphenyl chloroformate
• IUPAC Traditional name: 4-methylphenyl chloroformate
• Synonyms: p-Tolyl chloroformate; 4-Methylphenyl chlorocarbonate; p-Tolyl chloroformate; 4-Methylphenyl chloroformate; 氯甲酸对甲苯酯

Database IDs

• CAS Number: 937-62-2
• EC Number: 213-332-8
• MDL Number: MFCD00013255
• PubChem SID: 162043290; 24859744
• PubChem CID: 70304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1006548
• LogD (pH = 7.4): 3.1006548
• Log P: 3.1006548
• Molar Refractivity: 42.9446 cm^3
• Polarizability: 16.577656 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 99.5 °C/20 mmHg(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 1.188 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5099(lit.)

Safety Information

• Storage Warning: Toxic/Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 3277
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3277 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: ClCO2C6H4CH3

DETAILS

Sigma Aldrich - 328758

Packaging
5 g in glass bottle