9-(chloromethyl)anthracene

• ChemBase ID: 81902
• Molecular Formular: C15H11Cl
• Molecular Mass: 226.70084
• Monoisotopic Mass: 226.05492803
• SMILES: ClCc1c2c(cc3ccccc13)cccc2
• Canonical SMILES: ClCc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C15H11Cl/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2
• InChIKey: PCVRSXXPGXRVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(chloromethyl)anthracene
• IUPAC Traditional name: 9-chloromethylanthracene
• Synonyms: 9-(Chloromethyl)anthracene; 9-(Chloromethyl)anthracene; 9-氯甲基蒽; 9-(氯甲基)蒽

Database IDs

• CAS Number: 24463-19-2
• EC Number: 246-274-7
• MDL Number: MFCD00001263
• Beilstein Number: 1873394
• PubChem SID: 24851766; 162069021
• PubChem CID: 32385

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5394416
• LogD (pH = 7.4): 4.5394416
• Log P: 4.5394416
• Molar Refractivity: 68.8253 cm^3
• Polarizability: 29.196615 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-140 °C(lit.); 138-142°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory; Light Sensitive
• RTECS: CA9600000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45-60; 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥98%; 98%; 98+%
• Empirical Formula (Hill Notation): C15H11Cl

DETAILS

Sigma Aldrich - 196517

Application
Protecting reagent for carboxylic acids, phenols, thiophenols, and mercaptans.
Packaging
2.5, 10 g in glass bottle

REFERENCES

• Reagent for the protection of carboxylic acids, alcohols, phenols and thiols as their 9-anthrylmethyl derivatives, which are stable to mild acid or base, but specifically cleaved by NaSMe: J. Am. Chem. Soc., 96, 590 (1974). For use in N-protection, see: Aust. J. Chem., 18, 1699 (1965).