trans-3,4-Difluorocinnamic acid
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trans-3,4-Difluorocinnamic acid
structure -
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CAS No:
112897-97-9
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Formula:
C9H6F2O2
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Chemical Name:
trans-3,4-Difluorocinnamic acid
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Synonyms:
(E)-3,4-Difluorophenylacrylic acid, (2E)-3-(3,4-Difluorophenyl)prop-2-enoic acid;AKOS 92715;3,4-DIFLUOROCINNAMIC ACID;TIMTEC-BB SBB006677;RARECHEM BK HW 0122;TRANS-3,4-DIFLUOROCINNAMIC ACID;trans-3,4-Difluorocinnamic acid 97%;trans-3,4-Difluorocinnamicacid97%
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CAS No:
Characteristics
37.3
2.1
white crystal
1.3056 (estimate)
194-196 °C(lit.)
281.3±25.0 °C(Predicted)
124.0±23.2 °C
1.569
0.0017mmHg at 25°C
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
26-36-37/39
Xi
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
trans-3,4-Difluorocinnamic acid Use and Manufacturing
General procedure: The suitable aldehyde (10 mmol), malonic acid (30 mmol, 3.12 g) and piperidine (0.5 mL) were dissolved in pyridine (20 mL) and the mixture was heated under reflux for 4 h. The solution was cooled to room temperature and poured in ice-cold aqueous HCl (100 mL, 3 M). The white solid precipitate was filtered, washed with water (350 mL), aqueous NaHCO3 (20 mL, 5percent w/v), then again with water (250 mL) and dried in an oven (60 C). If required, the crude solid was recrystallysed from EtOH/H2O. 4.3.1. (E)-3-(3, 4-Difluorophenyl)acrylic acid (2j). Yield: 1.70 g (92percent). 1H NMR (DMSO-d6, 400 MHz), d: 7.85e7.91 (m, 1H), 7.55e7.57 (m, 1H), 7.56 (d, J16.0 Hz, 1H), 7.43e7.50 (m, 1H), 6.57 (d, J16.0 Hz, 1H). 13C NMR (DMSO-d6, 101 MHz), d: 167.30, 150.35 (dd, 1JCF248 Hz, 2JCF13 Hz), 149.64 (dd, 1JCF244 Hz, 2JCF13 Hz), 141.64, 132.03 (dd, 3JCF6 Hz, 4JCF4 Hz), 125.82 (dd, 3JCF7 Hz, 4JCF3 Hz), 120.68, 117.88 (d, 2JCF17 Hz), 116.65 (d, 2JCF18 Hz).
Computed Properties
Molecular Weight:184.14
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:184.03358575
Monoisotopic Mass:184.03358575
Topological Polar Surface Area:37.3
Heavy Atom Count:13
Complexity:216
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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