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1772-76-5

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Basic Information
CAS No.: 1772-76-5
Name: 3-NITROCINNAMIC ACID
Article Data: 112
Molecular Structure:
Molecular Structure of 1772-76-5 (3-NITROCINNAMIC ACID)
Formula: C9H7NO4
Molecular Weight: 193.16
Synonyms: (E)-3-(3-nitrophenyl)prop-2-enoic acid;(E)-3-(3-Nitrophenyl)-2-propenoic acid;(2E)-3-(3-Nitrophenyl)acrylic acid;m-Nitrocinnamic acid;
EINECS: 209-104-2
Density: 1.411 g/cm3
Melting Point: 200-202 °C(lit.)
Boiling Point: 372.1 °C at 760 mmHg
Flash Point: 166.5 °C
Safety: 22-24/25
PSA: 83.12000
LogP: 2.21580
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Specification

The 2-Propenoic acid, 3-(3-nitrophenyl)-, (E)-, with the CAS registry number 1772-76-5, is also known as (E)-3-(3-Nitrophenyl)-2-propenoic acid. Its EINECS number is 209-104-2. This chemical's molecular formula is C9H7NO4 and molecular weight is 193.16. What's more, its systematic name is (2E)-3-(3-Nitrophenyl)prop-2-enoic acid. When using it, you can't breathe dust and you should avoid contact with skin and eyes.

Physical properties of 2-Propenoic acid, 3-(3-nitrophenyl)-, (E)- are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): -1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.6; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 50.25 cm3; (15)Molar Volume: 136.8 cm3; (16)Polarizability: 19.92×10-24 cm3; (17)Surface Tension: 64.2 dyne/cm; (18)Density: 1.411 g/cm3; (19)Flash Point: 166.5 °C; (20)Enthalpy of Vaporization: 65.32 kJ/mol; (21)Boiling Point: 372.1 °C at 760 mmHg; (22)Vapour Pressure: 3.39E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)O
(2)InChI: InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
(3)InChIKey: WWXMVRYHLZMQIG-SNAWJCMRSA-N