1-(chloromethyl)-2-nitrobenzene

• ChemBase ID: 89103
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: ClCc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: ClCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
• InChIKey: BXCBUWKTXLWPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-2-nitrobenzene
• IUPAC Traditional name: 2-nitro-benzylchlorid
• Synonyms: 2-(Chloromethyl)nitrobenzene; alpha-Chloro-2-nitrotoluene; 2-Nitrobenzyl chloride; α-Chloro-2-nitrotoluene; 2-Nitrobenzyl chloride; o-NITROBENZYL CHLORIDE; α-氯-2-硝基甲苯; 2-硝基苄氯; 2-硝基苄基氯

Database IDs

• CAS Number: 612-23-7
• EC Number: 210-300-5
• MDL Number: MFCD00007185
• Beilstein Number: 388396
• PubChem SID: 24886518; 162075988; 24846764
• PubChem CID: 11921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.500472
• LogD (pH = 7.4): 2.500472
• Log P: 2.500472
• Molar Refractivity: 42.2454 cm^3
• Polarizability: 15.910307 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-48 °C(lit.); 46-48°C; 46-49 °C; 47-51°C
• Boiling Point: 127-133 °C/10 mmHg(lit.); 127-133°C/10mm; 127-133°C/10mm
• Flash Point: >110°C(230°F); 112 °C; 112°C; 233.6 °F
• Density: 1.556

Safety Information

• Storage Warning: Corrosive/Harmful/Mutagenic/Lachrymatory/Moisture Sensitive/Store under Argon
• RTECS: XS9092000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-68; R:36/37/38
• Safety Statements: 26-36/37/39-45; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H341
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3261 8/PG 2

Product Information

• Purity: ≥95.0% (HPLC); 98+%; 99%
• Grade: purum
• Linear Formula: O2NC6H4CH2Cl

DETAILS

MP Biomedicals - 05216416

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 107336

Packaging
10, 50 g in glass bottle

REFERENCES

• Has been used to introduce the photolabile 2-nitrobenzyl protecting group for the phenolic OH group of tyrosine: Int. J. Pept. Protein Res., 9, 91 (1977).