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Home> Encyclopedia >   /  Amine  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Others  /  Pharmaceutical
Benzo[4,5]cyclodec[1,2-b]oxirene-11a(1aH)-aceticacid, 4,5,6,6a,9,10,10a,11-octahydro-a,3,6a,10-tetramethyl-9,11-dioxo-6-(1-oxobutoxy)-,methyl ester, (aR,1aR,2Z,6S,6aS,10S,10aS,11aS)- structure
Benzo[4,5]cyclodec[1,2-b]oxirene-11a(1aH)-aceticacid, 4,5,6,6a,9,10,10a,11-octahydro-a,3,6a,10-tetramethyl-9,11-dioxo-6-(1-oxobutoxy)-,methyl ester, (aR,1aR,2Z,6S,6aS,10S,10aS,11aS)- structure

Benzo[4,5]cyclodec[1,2-b]oxirene-11a(1aH)-aceticacid, 4,5,6,6a,9,10,10a,11-octahydro-a,3,6a,10-tetramethyl-9,11-dioxo-6-(1-oxobutoxy)-,methyl ester, (aR,1aR,2Z,6S,6aS,10S,10aS,11aS)-

Iupac Name:(1S)-1-phenylethanamine
CAS No.:2627-86-3
Molecular Weight:121.17964
1. Names and Identifiers
1.1 Name
Benzo[4,5]cyclodec[1,2-b]oxirene-11a(1aH)-aceticacid, 4,5,6,6a,9,10,10a,11-octahydro-a,3,6a,10-tetramethyl-9,11-dioxo-6-(1-oxobutoxy)-,methyl ester, (aR,1aR,2Z,6S,6aS,10S,10aS,11aS)-
1.2 Synonyms

Briareolate esterI

1.3 CAS No.
2627-86-3
1.4 CID
75818
1.5 Molecular Formula
C15H11N5O3 (isomer)
1.6 Inchi
InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/t7-/m0/s1
1.7 InChkey
RQEUFEKYXDPUSK-ZETCQYMHSA-N
1.8 Canonical Smiles
CC(C1=CC=CC=C1)N
1.9 Isomers Smiles
C[C@@H](C1=CC=CC=C1)N
2. 3D Conformer
3. Properties
3.1 Melting Point
-10℃
3.2 Boiling Point
496.6°C at 760 mmHg
3.3 Vapour
0.788mmHg at 25°C
3.4 Refractive Index
1.525-1.527
3.5 Flash Point
227.5°C
3.6 Alpha
-40 o (NEAT)
4. Safety and Handling
4.1 Risk Statements
R21/22;R35
4.2 Safety Statements
S26;S28;S36/37/39;S45
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
UN 2735
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

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

Response

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

P330 Rinse mouth.

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.

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

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:121.17964g/mol
  • Molecular Formula:C15H11N5O3
  • XLogP3-AA:1.2
  • Exact Mass:121.089149
  • Monoisotopic Mass:121.089149
  • Complexity:74.6
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:26
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:1
  • 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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