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Home> Hot Product Listed 3   > 3-Decen-1-yn-5-ol, 1-(trimethylsilyl)-, (E)-
154598-52-4 structure

3-Decen-1-yn-5-ol, 1-(trimethylsilyl)-, (E)-

Iupac Name:(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CAS No.:154598-52-4
Molecular Weight:315.676
Molecular Formula:C18H29NO2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
InChkey
XPOQHMRABVBWPR-ZDUSSCGKSA-N
Canonical Smiles
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
Isomers Smiles
C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
Properties
Melting Point
139-141°C
Vapour
8.53E-05mmHg at 25°C
Refractive Index
1.58
Flash Point
172.2°C
Alpha
D20 -84.7° (c = 0.005 g/ml in CH3Cl); D25 -94.1° (c = 0.300 in methanol)
Safety and Handling
Risk Statements
50
Safety Statements
61
Transport
OTH
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H360 May damage fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

H400 Very toxic to aquatic life

H410 Very toxic 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.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

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.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:315.676g/mol
  • Molecular Formula:C18H29NO2
  • Compound Is Canonicalized:True
  • Exact Mass:315.027
  • Monoisotopic Mass:315.027
  • Complexity:519
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:38.3A^2
  • Heavy Atom Count:21
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByMYAEAAAAAAAAAAAAGAAAAAAAAAA8QAAAAAAAAACxAAAAHwIQAAAADU6BmDAwyILABADI EiRCWAiCAAAhBwAIiAAAbokIJiLBs5mMMAhm1AFI6AeQwOAOgABAIAACAAAAAIBAAAQAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-22-58951207
  • Fax:86-22-58951207
  • Tel:86-571-85829152
  • Fax:86-571-85829153
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
  • Tel:86-27-83214668
  • Fax:86-27-83214668
  • Tel:86-310-7123336
  • Fax:86-310-7123336
  • Tel:+86-025-58535435
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  • Tel:025-5216-2509
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