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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Aldehydes  /  Organic Intermediate  /  Food Additives
Carbamic acid,(6-methoxy-2-pyridinyl)-, 1,1-dimethylethyl ester (9CI) structure
Carbamic acid,(6-methoxy-2-pyridinyl)-, 1,1-dimethylethyl ester (9CI) structure

Carbamic acid,(6-methoxy-2-pyridinyl)-, 1,1-dimethylethyl ester (9CI)

Iupac Name:(E)-3-phenylprop-2-enal
CAS No.:104-55-2
Molecular Weight:132.16
1. Names and Identifiers
1.1 Name
Carbamic acid,(6-methoxy-2-pyridinyl)-, 1,1-dimethylethyl ester (9CI)
1.2 Synonyms

(6-Methoxy-2-pyridinyl)carbamic acid 1,1-dimethylethyl ester (6-METHOXY-PHENYL-2-YL)CARBAMIC ACID TERT-BUTYL ESTER (6-METHOXY-PYRIDIN-2-YL)-CARBAMIC ACID TERT-BUTYL ESTER 2-(Boc-amino)-6-methoxypyridine Tert-butyl 6-methoxypyridin-2-ylcarbamate TERT-BUTYL N-(6-METHOXYPYRIDIN-2-YL)CARBAMATE Zinc04352709

1.3 CAS No.
104-55-2
1.4 CID
637511
1.5 Molecular Formula
C11H13CLINO2 (isomer)
1.6 Inchi
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
1.7 InChkey
KJPRLNWUNMBNBZ-QPJJXVBHSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C=CC=O
1.9 Isomers Smiles
C1=CC=C(C=C1)/C=C/C=O
2. Properties
2.1 Melting Point
−9-−4 °C(lit.)
2.2 Vapour
0.0265mmHg at 25°C
2.3 Refractive Index
n20/D 1.622(lit.)
3. Safety and Handling
3.1 Risk Statements
36/37/38-43
3.2 Safety Statements
26-36/37
3.3 Hazard Note
H315; H317; H319; H335
3.4 PackingGroup
I; II; III
3.5 Transport
UN8027
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H312 Harmful in contact with skin

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

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

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:132.16g/mol
  • Molecular Formula:C11H13CLINO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.9
  • Exact Mass:132.058
  • Monoisotopic Mass:132.058
  • Complexity:121
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:10
  • 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: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIwAIAAAACI AihSgAACAAAgAAAIiAAAAMgIICKAERCAIAAggAAIiYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
7. Question & Answer
  • When was the name cinnamaldehyde officially changed to trans -3-phenylprop-2-enal?
  • I was given some data to determine what the unknown compound was and figured out that it was cinnamaldehyde . After reviewing the classification test given to me by my professor, I was a bit confused as to why it would pass the ferric chloride test as well as pass a Lucas test but yet show no react...
  • I recently watched a video on extracting cinnamaldehyde from cinnamon using dichloromethane as a solvent. I would like to attempt the process. However, I would prefer not to use haloalkanes because of the health risks. Would ethyl acetate be a suitable replacement solvent for dichloromethane in ext...
  • Wikipedia lists the molecule as being named "(2E)-3-phenylprop-2-enal", however it would appear that, as there is only 1 double bond which has a possibility of stereoisomerism, the 2 is redundant. Would the correct IUPAC name not in fact be E-3-phenylprop-2-enal?
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