1-nitro(2H5)benzene

• ChemBase ID: 106233
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: O=[N+]([O-])c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1
• InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
• InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro(^2H₅)benzene
• IUPAC Traditional name: 1-nitro(^2H₅)benzene
• Synonyms: Pentadeuteronitrobenzene; Nitrobenzene-d5; NITROBENZENE-D₅; Nitrobenzene-d; 氘代硝基苯; 硝基苯-d5

Database IDs

• CAS Number: 4165-60-0
• EC Number: 224-014-3
• MDL Number: MFCD00044415
• Beilstein Number: 1455693
• PubChem SID: 24856346; 24858693; 24849184; 162089025; 24867982
• PubChem CID: 123210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9132301
• LogD (pH = 7.4): 1.9132301
• Log P: 1.9132301
• Molar Refractivity: 32.3785 cm^3
• Polarizability: 12.201269 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 6°C
• Boiling Point: 211°C; 88 °C/12 mmHg(lit.)
• Flash Point: 190.4 °F; 88 °C; 88°C(190°F)
• Density: 1.25; 1.253 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5498(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 1662; UN1662
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-40-48/23/24-51/53-62; 23/24/25-40-48/23/24-62-51/53
• Safety Statements: 28-36/37-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H372-H351-H361-H227-H401-H411; H301-H311-H331-H351-H361f-H372-H411
• GHS Precautionary statements: P210-P301+P310-P304+P340-P320-P330-P361-P405-P501A; P261-P273-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1662 6.1/PG 2

Product Information

• Purity: 99%
• Grade: analytical standard
• Isotopic Purity: 99.5 atom % D
• Packaging: ampule of 1000 mg; pk of 10 × 1 mL; pk of 5 × 0.5 mL
• Mol. Weight: mol wt 128.15
• Empirical Formula (Hill Notation): C6D5NO2

DETAILS

MP Biomedicals - 02510732

C₆D₅NO₂
Purity: 99% D atom

Sigma Aldrich - 151955

Packaging
25 g in glass bottle
5, 10 g in ampule

Sigma Aldrich - 269751

Packaging
10×1 mL in ampule