3-(2-nitrophenyl)prop-2-enoic acid

• ChemBase ID: 45277
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: [N+](=O)(c1c(/C=C/C(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)/C=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5+
• InChIKey: BBQDLDVSEDAYAA-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenyl)prop-2-enoic acid; (2E)-3-(2-nitrophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(2-nitrophenyl)prop-2-enoic acid; (2E)-3-(2-nitrophenyl)prop-2-enoic acid
• Synonyms: 2-Nitrocinnamic acid 99%; trans-3-(2-Nitrophenyl)acrylic acid; trans-2-Nitrocinnamic acid; 3-(2-Nitrophenyl)acrylic acid; o-NITROCINNAMIC ACID; 反式-3-(2-硝基苯基)丙烯酸; 反式-2-硝基肉桂酸

Database IDs

• CAS Number: 1013-96-3; 612-41-9
• EC Number: 210-309-4
• MDL Number: MFCD00007189
• Beilstein Number: 2211209
• PubChem SID: 24897512; 162050040
• PubChem CID: 735923

CALCULATED PROPERTIES

• Log P: 2.0760705
• Molar Refractivity: 49.3804 cm^3
• Polarizability: 18.131218 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3495176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.059694394
• LogD (pH = 7.4): -1.3390616

PROPERTIES

Physical Property

• Melting Point: 243-245 °C(lit.); 243-245°C; 245-249°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UD3642850
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: O2NC6H4CH=CHCO2H

DETAILS

MP Biomedicals - 02155876

(2-nitrocinnamic acid; 3-[2-Nitrophenyl]-2-propenoic acid) Crystalline

Sigma Aldrich - N16401

Packaging
25 g in poly bottle