3D Mol Similar

3-Bromocinnamic acid

: Iupac Name：(E)-3-(3-bromophenyl)prop-2-enoic acid; CAS No.: 32862-97-8; Molecular Weight：227.057; Modify Date.: 2022-11-22 20:38; Introduction:
3-Bromocinnamic acid, with the chemical formula C9H7BrO2 and CAS registry number 32862-97-8, is a compound known for its applications in organic synthesis. This white crystalline solid is characterized by its bromine and carboxylic acid functional groups. It is commonly used as a starting material for the synthesis of various pharmaceuticals and agrochemicals. 3-Bromocinnamic acid is also used as a reagent in the preparation of other compounds, such as esters and amides. Additionally, it has been studied for its potential biological activities, including antimicrobial and anticancer properties. Overall, 3-Bromocinnamic acid is a versatile compound with diverse applications in the field of chemistry.
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1. Names and Identifiers

: 1.1 Name; 3-Bromocinnamic acid; 1.2 Synonyms; (2E)-3-(3-Bromophenyl)-2-propenoic acid 2-Propenoic acid, 3-(3-bromophenyl)- 3-(3-Bromophenyl)-2-propenoic acid 3-(3-bromophenyl)-2-propenoicaci 3-(3-Bromophenyl)acrylic acid BROMOCINNAMIC ACID,3- Cinnamic acid, m-bromo- M-BROMOCINNAMIC ACID M-BROMOPHENYLACRYLIC ACID NSC 102779 RARECHEM BK HC T307 TRANS-3-BROMOCINNAMIC ACID; View all

1.3 CAS No.: 32862-97-8

1.4 CID: 776461

1.5 EINECS(EC#): 251-267-7

1.6 Molecular Formula: C9H7BrO2 (isomer)

1.7 Inchi: InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+

1.8 InChIkey: YEMUSDCFQUBPAL-SNAWJCMRSA-N

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

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

2. Properties

2.1 Density: 1.607

2.1 Melting point: 177-179 °C(lit.)

2.1 Boiling point: 344.1 °C at 760 mmHg

2.1 Refractive index: 1.5627 (estimate)

2.1 Flash Point: 161.9 °C

2.1 Precise Quality: 225.96300

2.1 PSA: 37.30000

2.1 logP: 2.54690

2.1 Solubility: methanol: soluble

2.2 Appearance: White to light yellow Crystalline Powder

2.3 Chemical Properties: white to light yellow crystal powder 3-Bromocinnamic acidSupplier

2.4 Color/Form: White to light yellow

2.5 pKa: 4.27±0.10(Predicted)

2.6 Water Solubility: methanol: soluble

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-36

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 RTECS: GD8420000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

Mass spectrum (electron ionization)

6. Computational chemical data

Molecular Weight: 227.057g/mol
Molecular Formula: C₉H₇BrO₂
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 225.96294
Monoisotopic Mass: 225.96294
Complexity: 189
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 12
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: AAADcYBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBACAABrACAmAAwCIAAAgCIAiDSCAACAAAgAAQIiAAAAOgIJCKAERCAMAAggAAIm5cAgAAOAAAAEAAAAAAAAAAgAAAAAAAAAAAAAA==