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(3R,4S)-3-[(3S)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-(4-fluorophenyl)propyl]-4-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenyl-2-azetidinone structure
(3R,4S)-3-[(3S)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-(4-fluorophenyl)propyl]-4-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenyl-2-azetidinone structure

(3R,4S)-3-[(3S)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-(4-fluorophenyl)propyl]-4-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenyl-2-azetidinone

Iupac Name:3-hydroxypropyl prop-2-enoate
CAS No.:25584-83-2
Molecular Weight:130.14
1. Names and Identifiers
1.1 Name
(3R,4S)-3-[(3S)-3-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]-3-(4-fluorophenyl)propyl]-4-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenyl-2-azetidinone
1.2 Synonyms

(3R,4S)-3-[(3S)-3-[(tert-Butyldimethylsilyl)oxy]-3-(4-fluorophenyl)propyl]-4-[2-[(tert-butyldimethylsilyl)oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylazetidin-2-one 2-Azetidinone, 3-[(3S)-3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3-(4-fluorophenyl)propyl]-4-[2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenyl-, (3R,4S)-

1.3 CAS No.
25584-83-2
1.4 CID
33101
1.5 Molecular Formula
C13H17NO3 (isomer)
1.6 Inchi
InChI=1S/C6H10O3/c1-2-6(8)9-5-3-4-7/h2,7H,1,3-5H2
1.7 InChkey
QZPSOSOOLFHYRR-UHFFFAOYSA-N
1.8 Canonical Smiles
C=CC(=O)OCCCO
1.9 Isomers Smiles
C=CC(=O)OCCCO
2. Properties
3.1 Melting point
-92°C
3.1 Refractive index
n20/D 1.445(lit.)
3.1 Vapour pressure
0.355mmHg at 25°C
3.1 Precise Quality
260.12600
3.1 PSA
93.06000
3.1 logP
0.19280
3. Safety and Handling
4.1 Symbol
GHS05, GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
23/24/25-34-43
4.1 Safety Statements
26-36/37/39-45
4.1 Packing Group
II
4.1 Hazard Class
8
4.1 Hazard Declaration
H301 + H311 + H331-H314-H317
4.1 RIDADR
UN 1760 8/PG 3
4.1 Caution Statement
P261-P280-P301 + P310 + P330-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
UD3610000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

Skin sensitization, Category 1

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H314 Causes severe skin burns and eye damage

H317 May cause an allergic skin reaction

H331 Toxic if inhaled

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.

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

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

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

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

P361+P364 Take off immediately all 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.

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

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

P311 Call a POISON CENTER/doctor/\u2026

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:130.14g/mol
  • Molecular Formula:C13H17NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:130.062994177
  • Monoisotopic Mass:130.062994177
  • Complexity:98.5
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:9
  • 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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