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Benzene,1,1',1''-[(bromomethyl)silylidyne]tris- structure
Benzene,1,1',1''-[(bromomethyl)silylidyne]tris- structure

Benzene,1,1',1''-[(bromomethyl)silylidyne]tris-

Iupac Name:(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;thiocyanic acid
CAS No.:7704-67-8
Molecular Weight:793.023
1. Names and Identifiers
1.1 Name
Benzene,1,1',1''-[(bromomethyl)silylidyne]tris-
1.2 Synonyms

(bromomethyl)(triphenyl)silane (bromomethyl)triphenylsilane 18670-61-6 AC1L6YWF Benzene,1,1',1''-[(bromomethyl)silylidyne]tris- bromomethyl(triphenyl)silane bromomethyltriphenylsilane bromomethyl-triphenyl-silane CTK4D9319 DTXSID70306768 NSC 179704 nsc179704 OR069640 OR235286 Silane,(bromomethyl)triphenyl- (7CI,8CI,9CI) ZINC195774360

1.3 CAS No.
7704-67-8
1.4 CID
83938
1.5 Molecular Formula
C11H15CLO3 (isomer)
1.6 Inchi
InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1
1.7 InChkey
WVRRTEYLDPNZHR-YZPBMOCRSA-N
1.8 Canonical Smiles
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(#N)S
1.9 Isomers Smiles
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C(#N)S
2. 3D Conformer
3. Properties
3.1 Density
1.142
3.2 Melting Point
165-167°C
3.3 Boiling Point
270.1°Cat760mmHg
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Respiratory sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H317 May cause an allergic skin reaction

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

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

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

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

P273 Avoid release to the environment.

Response

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

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

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

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

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

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

P391 Collect spillage.

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:793.023g/mol
  • Molecular Formula:C11H15CLO3
  • Compound Is Canonicalized:True
  • Exact Mass:792.444
  • Monoisotopic Mass:792.444
  • Complexity:1210
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:16
  • Topological Polar Surface Area:219A^2
  • Heavy Atom Count:54
  • Defined Atom Stereocenter Count:18
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB/PABAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgQACAAADXzxgAcCCAMABgQY AICQCAAAAAAAAAAAAAEIAAATEBYAgAAmQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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