3D Mol Similar

trans-Cinnamic acid

Iupac Name：(E)-3-phenylprop-2-enoic acid

CAS No.: 140-10-3

Molecular Weight：148.16

Modify Date.: 2022-11-05 04:52

Introduction:

Used in flavours, synthetic indigo, and certain pharmaceuticals.

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1. Names and Identifiers

1.1 Name: trans-Cinnamic acid
1.2 Synonyms: (2E)-3-Phenylacrylic acid (e)-2-propenoicaci (E)-3-Phenyl-2-propenoic acid Cinnamic acid CINNAMIC ACID, TRANS-(SG) Cinnamyl acid EINECS 205-398-1 MFCD00004369 Nat.trans-Cinnamic acid trans-3-Phenylacrylic Acid trans-3-Phenylacrylic acid,Cinnamic acid trans-Ciamic acid trans-Cinnamicacid 140-10-3

1.3 CAS No.: 140-10-3

1.4 CID: 444539

1.5 EINECS(EC#): 210-708-3; 205-398-1

1.6 Molecular Formula: C9H8O2 (isomer)

1.7 Inchi: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

1.8 InChkey: WBYWAXJHAXSJNI-VOTSOKGWSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)C=CC(=O)O

1.10 Isomers Smiles: C1=CC=C(C=C1)/C=C/C(=O)O

2. Properties

2.1 Density: 1.248

2.1 Melting point: 133 °C(lit.)

2.1 Boiling point: 300 °C(lit.)

2.1 Refractive index: 1.5049 (estimate)

2.1 Flash Point: >230 °F

2.1 Precise Quality: 148.05200

2.1 PSA: 37.30000

2.1 logP: 1.78440

2.1 Solubility: 0.4g/l

2.2 Λmax: 273nm(MeOH)(lit.)

2.3 Appearance: White to almost white crystalline powder

2.4 Storage: Ambient temperatures.

2.5 Chemical Properties: White to almost white crystalline powder

2.6 Color/Form: Powder

2.7 Odor: Faint odour

2.8 PH: 3-4 (0.4g/l, H2O, 20℃)

2.9 Physical: Solid

2.10 pKa: 4.44(at 25℃)

2.11 Water Solubility: 0.4 g/L (20 oC)

2.12 Stability: Stable under normal temperatures and pressures.

2.13 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 249 companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 199 of 249 companies. For more detailed information, please visit ECHA C&L website

Of the 10 notification(s) provided by 50 of 249 companies with hazard statement code(s):

H315 (94%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (82%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.2 Purification Methods: Crystallise the acid from *benzene, CCl4, hot water, water/EtOH (3:1), or 20% aqueous EtOH. Dry it at 60o in vacuo. It is steam volatile. [Beilstein 9 IV 2002.] trans-Cinnamic acid Preparation Products And Raw materials Preparation Products

3.3 Usage: Used in flavours, synthetic indigo, and certain pharmaceuticals.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 26-36-37/39

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: 20kgs

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 1

4.1 RTECS: GD7850000

4.1 Report: Reported in EPA TSCA Inventory.

4.2 Safety: Hazard Codes:?Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 1
RTECS: GD7850000
HS Code: 29163900

4.3 Specification: General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage: Store trans-Cinnamic acid (CAS NO.140-10-3) in a cool, dry place. Store in a tightly closed container.

4.4 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
bird - wild	LD50	oral	100mg/kg (100mg/kg)	?	Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

140-10-3Total: 65 Synthesis Route

63-91-2 519 Suppliers

140-10-3 252 Suppliers

614-19-7 104 Suppliers

Literatures:
Biochemistry, , vol. 50, # 14 p. 2919 - 2930
Yield: null

621-79-4 60 Suppliers

140-10-3 252 Suppliers

1571-13-7 48 Suppliers

Literatures:
Eaton, Jefferson T.; Rounds, William D.; Urbanowicz, John H.; Gribble, Gordon W. Tetrahedron Letters, 1988 , vol. 29, # 50 p. 6553 - 6556
Yield: null

104-54-1 277 Suppliers

14371-10-9 120 Suppliers

140-10-3 252 Suppliers

Literatures:
Tetrahedron Letters, , vol. 53, # 8 p. 986 - 990
Yield: ~52%

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8. Other Information

8.0 Merck: 14,2299

8.1 BRN: 1905952

8.2 Chemical Properties: White to almost white crystalline powder

8.3 Uses: trans-Cinnamic acid was used to establish library of phenolic compounds by liquid chromatography/ultraviolet and mass spectrometry/mass spectrometry.

8.4 Usage: trans-Cinnamic acid is used in flavors, synthetic indigo and pharmaceuticals. It is involved in the production of methyl, ethyl and benzyl esters, which is used in the perfume industry. It serves as a precursor to the sweetener aspartame through enzyme-catalyzed amination to phenylalanine. It is a self-inhibitor produced by fungal spores to prevent germination. In addition, it is used to establish phenolic compounds by liquid chromatography, ultraviolet and mass spectrometry. It is utilized as a potential agent, thereby preventing lung tumor cells from metastasizing. Further, it induces intracellular release of calcium ions from the vacuole to the cytoplasm in order to trigger phytotoxicity in cucumber.

9. Computational chemical data

Molecular Weight: 148.16g/mol
Molecular Formula: C₉H₈O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 148.052429494
Monoisotopic Mass: 148.052429494
Complexity: 155
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 1
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAAAAMgIJCKAERCAMAAggAAImYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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trans-Cinnamic acid