1-(chloromethyl)(2H5)benzene

• ChemBase ID: 151012
• Molecular Formular: C7H7Cl
• Molecular Mass: 126.58348
• Monoisotopic Mass: 126.0236279
• SMILES: c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccccc1
• InChI: InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: KCXMKQUNVWSEMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)(^2H₅)benzene
• IUPAC Traditional name: 1-(chloromethyl)(^2H₅)benzene
• Synonyms: α-Chlorotoluene-2,3,4,5,6-d5; Benzyl-2,3,4,5,6-d5 chloride; 6-(Chloromethyl)benzene-1,2,3,4,5-d5; α-Chlorotoluene-d5; 1-Chloromethylbenzene-d5; Benzyl Chloride-d5; Chlorophenylmethane-d5; NSC 8043-d5; Phenylmethyl Chloride-d5; Tolyl Chloride-d5; ω-Chlorotoluene-d5; Benzyl-d5 Chloride; α-氯甲苯-2,3,4,5,6-d5; 氯苄-2,3,4,5,6-d5

Database IDs

• CAS Number: 68661-11-0
• MDL Number: MFCD00084127
• PubChem SID: 24872129; 162245171
• PubChem CID: 16213301

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.560488
• LogD (pH = 7.4): 2.560488
• Log P: 2.560488
• Molar Refractivity: 35.9249 cm^3
• Polarizability: 14.004012 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -43 °C(lit.)
• Boiling Point: 177-181 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 1.144 g/mL at 25 °C
• Refractive Index: n20/D 1.538(lit.)
• Mass Shift: M+5

Safety Information

• UN Number: 1738
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• GHS Pictograms: GHS02; GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H330-H335-H350
• GHS Precautionary statements: P201-P260-P280-P284-P305 + P351 + P338-P310
• RID/ADR: UN 1738 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 131.52 by atom % calculation
• Linear Formula: C6D5CH2Cl

DETAILS

Sigma Aldrich - 485764

Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B233677

A labelled isotope of Benzyl Chloride.

REFERENCES

• Qiu, Z.: J Nat. Gas Chem., 14, 40 (2005)
• Abdelhalim, M.M. at al.: Steroids, 72, 459 (2005)
• Elmegeed, Get al.: Eur. J. Med. Chem., 40, 1283 (2005)