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40803-53-0

Basic Information
CAS No.: 40803-53-0
Name: 5-Bromo-2-methoxycinnamic acid
Molecular Structure:
Molecular Structure of 40803-53-0 (5-Bromo-2-methoxycinnamic acid)
Formula: C10H9BrO3
Molecular Weight: 257.084
Synonyms: (E)-3-(5-bromo-2-methoxy-phenyl)prop-2-enoate;2-Propenoic acid, 3-(5-bromo-2-methoxyphenyl)-, (2E)-;(2E)-3-(5-Bromo-2-methoxyphenyl)acrylic acid;
Density: 1.555 g/cm3
Melting Point: 224-227 °C(lit.)
Boiling Point: 381.5 °C at 760 mmHg
Flash Point: 184.5 °C
Appearance: off-white to light beige crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36 37/39
PSA: 46.53000
LogP: 2.55550
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    Molecular Formula: C10H9BrO3 Formula Weight: 257.08

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Specification

The CAS register number of 5-Bromo-2-methoxycinnamic acid is 40803-53-0. It also can be called as 2-Propenoic acid, 3-(5-bromo-2-methoxyphenyl)-, (2E)- and the systematic name about this chemical is (2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid. The molecular formula about this chemical is C10H9BrO3 and the molecular weight is 257.08. It belongs to the following product categories which include Aromatic Cinnamic Acids, Esters and Derivatives; C10; Carbonyl Compounds; Carboxylic Acids and so on.

Physical properties about 5-Bromo-2-methoxycinnamic acid are: (1)ACD/LogP: 3.51; (2)ACD/LogD (pH 5.5): 1.7; (3)ACD/LogD (pH 7.4): 0.08; (4)ACD/BCF (pH 5.5): 4.26; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 30.05; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53Å2; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 58.07 cm3; (14)Molar Volume: 165.2 cm3; (15)Polarizability: 23.02x10-24cm3; (16)Surface Tension: 49.9 dyne/cm; (17)Flash Point: 184.5 °C; (18)Enthalpy of Vaporization: 66.44 kJ/mol; (19)Boiling Point: 381.5 °C at 760 mmHg; (20)Vapour Pressure: 1.68E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(c(OC)cc1)\C=C\C(=O)O
(2)InChI: InChI=1/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+
(3)InChIKey: QABZTGNRWBRJBO-GORDUTHDBM
(4)Std. InChI: InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+
(5)Std. InChIKey: QABZTGNRWBRJBO-GORDUTHDSA-N