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2-Propenoic acid, 3-[4-(aminomethyl)phenyl]-, methyl ester, (2E)- structure
2-Propenoic acid, 3-[4-(aminomethyl)phenyl]-, methyl ester, (2E)- structure

2-Propenoic acid, 3-[4-(aminomethyl)phenyl]-, methyl ester, (2E)-

Iupac Name:cyclopropanecarboxylic acid
CAS No.:1759-53-1
Molecular Weight:86.08924
1. Names and Identifiers
1.1 Name
2-Propenoic acid, 3-[4-(aminomethyl)phenyl]-, methyl ester, (2E)-
1.2 Synonyms

(E)-Methyl 3-(4-(aminomethyl)phenyl)acrylate 185619-21-0 methyl (2E)-3-[4-(aminomethyl)phenyl]acrylate methyl (E)-3-[4-(aminomethyl)phenyl]prop-2-enoate

1.3 CAS No.
1759-53-1
1.4 CID
15655
1.5 Molecular Formula
C10H12INO (isomer)
1.6 Inchi
InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)
1.7 InChkey
YMGUBTXCNDTFJI-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC1C(=O)O
1.9 Isomers Smiles
C1CC1C(=O)O
2. Properties
3.1 Density
1.098
3.2 Melting Point
17-19℃
3.3 Boiling Point
427.2°C at 760 mmHg
3.4 Vapour
0.362mmHg at 25°C
3.5 Refractive Index
1.437-1.439
3. Safety and Handling
4.1 Risk Statements
R22;R34
4.2 Safety Statements
S26;S36/37/39
4.3 HazardClass
8
4.3 PackingGroup
II
4.4 Transport
215kgs
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H314 Causes severe skin burns and eye damage

H373 May cause damage to organs through prolonged or repeated exposure

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:86.08924g/mol
  • Molecular Formula:C10H12INO
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:86.036779430
  • Monoisotopic Mass:86.036779430
  • Complexity:73.6
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:6
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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