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Home> Encyclopedia >   /  Vitamins, Amino Acids and Coenzymes  /  Animal Pharmaceuticals  /  Pharmaceutical Intermediates  /  Food Additives  /  Organic Intermediate
dimethyl (2-methyloxiran-2-yl)phosphonate structure
dimethyl (2-methyloxiran-2-yl)phosphonate structure

dimethyl (2-methyloxiran-2-yl)phosphonate

Iupac Name:(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CAS No.:67-97-0
Molecular Weight:384.63800
1. Names and Identifiers
1.1 Name
dimethyl (2-methyloxiran-2-yl)phosphonate
1.2 Synonyms

2-dimethoxyphosphoryl-2-methyloxirane AC1L868K AKOS015905731 dimethyl 2-methyl-2-oxiranylphosphonate DTXSID40313984 I14-23020 nsc279489

1.3 CAS No.
67-97-0
1.4 CID
5280795
1.5 Molecular Formula
C19H15ClN2O4S (isomer)
1.6 Inchi
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
1.7 InChkey
QYSXJUFSXHHAJI-YRZJJWOYSA-N
1.8 Canonical Smiles
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
1.9 Isomers Smiles
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
2. Properties
3.1 Melting point
83-86°C(lit.)
3.1 Refractive index
1.507 (15ºC)
3.1 Vapour pressure
6.16E-12mmHg at 25°C
3.1 Precise Quality
384.33900
3.1 PSA
20.23000
3.1 logP
7.61900
3. Safety and Handling
4.1 Symbol
GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R24/25; R26; R48/25
4.1 Safety Statements
S28-S36/37-S45-S28A
4.1 Packing Group
II
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301 + H311-H330-H372
4.1 RIDADR
UN 2811 6.1/PG 2
4.1 Caution Statement
P260-P280-P284-P301 + P310-P310
4.1 WGK Germany
2
4.1 RTECS
VS2900000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 2

Specific target organ toxicity \u2013 repeated exposure, Category 1

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

H330 Fatal if inhaled

H372 Causes damage to organs through prolonged or repeated exposure

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.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

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.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

P320 Specific treatment is urgent (see ... on this label).

P314 Get medical advice/attention if you feel unwell.

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:384.63800g/mol
  • Molecular Formula:C19H15ClN2O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.9
  • Exact Mass:384.339216023
  • Monoisotopic Mass:384.339216023
  • Complexity:610
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:5
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Question & Answer
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