methyl 5-chloro-2-nitrobenzoate

• ChemBase ID: 44548
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: c1(c([N+](=O)[O-])ccc(c1)Cl)C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C(=O)OC)Cl
• InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)6-4-5(9)2-3-7(6)10(12)13/h2-4H,1H3
• InChIKey: JGBJHRKCUKTQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-chloro-2-nitrobenzoate
• Synonyms: Methyl 5-chloro-2-nitrobenzenecarboxylate; methyl 5-chloro-2-nitrobenzoate; 5-Chloro-2-nitrobenzoic acid methyl ester; Methyl 5-chloro-2-nitrobenzoate; 5-氯-2- 硝基苯甲酸甲酯; 5-氯-2-硝基苯甲酸甲酯

Database IDs

• CAS Number: 51282-49-6
• EC Number: 257-107-2
• MDL Number: MFCD00272139
• PubChem SID: 162049311; 24881015
• PubChem CID: 171018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5207517
• LogD (pH = 7.4): 2.5207517
• Log P: 2.5207517
• Molar Refractivity: 49.2086 cm^3
• Polarizability: 18.674643 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C; 48-50°C; 48-52 °C(lit.)
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 2.377

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37; 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 97%; 98%
• Linear Formula: ClC6H3(NO2)CO2CH3

DETAILS

Sigma Aldrich - 579823

Packaging
5, 25 g in glass bottle