1-(chloromethyl)-3-nitrobenzene

• ChemBase ID: 89455
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: ClCc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: ClCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
• InChIKey: APGGSERFJKEWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)-3-nitrobenzene
• IUPAC Traditional name: 1-(chloromethyl)-3-nitrobenzene
• Synonyms: α-Chloro-3-nitrotoluene; 3-Nitrobenzyl chloride; 3-(Chloromethyl)nitrobenzene; alpha-Chloro-3-nitrotoluene; 3-Nitrobenzyl chloride 96%; 1-(chloromethyl)-3-nitrobenzene; 3-硝基苄基氯; α-氯-3-硝基甲苯; 3-硝基苄氯

Database IDs

• CAS Number: 619-23-8
• EC Number: 210-586-1
• MDL Number: MFCD00007272
• Beilstein Number: 742794
• PubChem SID: 24851471; 24886519; 162076335
• PubChem CID: 12078

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: 15.909962 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C; 43-47 °C(lit.); 43-47°C; 44-46°C
• Boiling Point: 150°C/3mm; 85-87 °C/5 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F

Safety Information

• Storage Warning: Corrosive
• RTECS: XS9090000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• 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: ≥90% (HPLC); 97%; 98%
• Grade: technical
• Linear Formula: O2NC6H4CH2Cl

DETAILS

Sigma Aldrich - 191167

Packaging
10, 50 g in glass bottle