5-(4'-Bromomethyl-1,1'-biphenyl-2-yl)-1-triphenylmethyl-1H-tetrazole

Iupac Name：5-[2-[4-(bromomethyl)phenyl]phenyl]-1-trityltetrazole

Molecular Weight：557.495

Modify Date.: 2022-11-22 16:55

Introduction: An intermediate in the synthesis of Losartan and Valsartan 5-(4'-Bromomethyl-1,1'-biphenyl-2-yl)-1-triphenylmethyl-1H-tetrazoleSupplier View more+

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1. Names and Identifiers

1.1 Name: 5-(4'-Bromomethyl-1,1'-biphenyl-2-yl)-1-triphenylmethyl-1H-tetrazole
1.2 Synonyms: [2′-(1-Trityl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl bromide [2′-(N-Trityltetrazol-5-yl)biphenyl-4-yl]methyl bromide [2′-(Triphenylmethyl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl bromide 1H-Tetrazole, 5-[4'-(bromomethyl)[1,1'-biphenyl]-2-yl]-1-(triphenylmethyl)- 1H-Tetrazole, 5-[4′-(bromomethyl)[1,1′-biphenyl]-2-yl]-1-(triphenylmethyl)- 1-Triphenylmethyl-5-[4′-(bromomethyl)biphenyl-2-yl]tetrazole 4-[2′-(N-Triphenylmethyltetrazol-5-yl)phenyl]benzyl bromide 4′-Bromomethyl-2-(1-triphenylmethyltetrazol-5-yl)biphenyl 4′-Bromomethyl-2-(1-trityl-1H-tetrazol-5-yl)biphenyl 4′-Bromomethyl-2-(N-trityl-1H-tetrazol-5-yl)biphenyl 4-Bromomethyl-2′-[N-triphenylmethyl-1H-tetrazol-5-yl]biphenyl 5-(4'-(BROMOMETHYL)(1,1'-BIPHENYL)-2-YL)-1-TRITYL- 5-(4′-Bromomethylbiphenyl-2-yl)-1-trityl-1H-tetrazole 5-(4'-BROMOMETHYL-BIPHENYL-2-YL)-1-TRITYL-1H-TETRAZOLE 5-[4'-(Bromomethyl)[1,1'-Biphenyl]-1-(Triphenylmethyl)Tetrazole] 5-[4′-(Bromomethyl)[1,1′-biphenyl]-2-yl]-1-(triphenylmethyl)-1H-tetrazole 5-[4′-(Bromomethyl)biphenyl-2-yl]-N-(triphenylmethyl)tetrazole N-(TRIPHENYLMETHYL)-5-(4'-BROMOMETHYLBIPHENYL-2-YL) TETRAZOLE N-(Triphenylmethyl)-5-(4'-bromomethylbiphenyl-2-yl-)terazole N-Triphenylmethyl-5-[2-(4′-bromomethylbiphenyl)]tetrazole N-Triphenylmethyl-5-[4′-(bromomethyl)biphenyl-2-yl]tetrazole Trityl tetrazole bromomethyl biphenyl

1.3 CAS No.: 124750-51-2

1.4 CID: 10053461

1.5 EINECS(EC#): 603-010-9

1.6 Molecular Formula: C33H25BrN4 (isomer)

1.7 Inchi: InChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2

1.8 InChkey: ZTFVTXDWDFIQEU-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C(=NN=N4)C5=CC=CC=C5C6=CC=C(C=C6)CBr

1.10 Isomers Smiles: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C(=NN=N4)C5=CC=CC=C5C6=CC=C(C=C6)CBr

2. Properties

2.1 Density: 1.282

2.1 Melting point: 152-155°C

2.1 Boiling point: 718.441 °C at 760 mmHg

2.1 Refractive index: 1.66

2.1 Flash Point: 388.299 °C

2.1 Precise Quality: 556.12600

2.1 PSA: 43.60000

2.1 logP: 7.74220

2.1 Appearance: off-white solid

2.2 Storage: -20?C Freezer

2.3 Chemical Properties: Off-White Solid

2.4 pKa: 0.29±0.10(Predicted)

2.5 Stability: Moisture Sensitive

2.6 StorageTemp: -20?C Freezer

3. Use and Manufacturing

3.1 Usage: An intermediate in the synthesis of Losartan and Valsartan 5-(4'-Bromomethyl-1,1'-biphenyl-2-yl)-1-triphenylmethyl-1H-tetrazoleSupplier

4. Safety and Handling

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 RIDADR: UN 2811 6.1/PG III

4.1 Specification: ?5-(4'-Bromomethyl-1,1'-biphenyl-2-yl)-1-triphenylmethyl-1H-tetrazole , its cas register number is 124750-51-2. It also can be called N-(Triphenylmethyl)-5-(4'-bromomethylbiphenyl-2-yl-)terazole .It is a?off-white solid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H315 Causes skin irritation H335 May cause respiratory irritation
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. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 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/... P332+P313 If skin irritation occurs: Get medical advice/attention. 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. P312 Call a POISON CENTER/doctor/\u2026if 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

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6. Synthesis Route

124750-51-2Total: 10 Synthesis Route

76-83-5 352 Suppliers

124750-51-2 261 Suppliers

Literatures:
Farmaco, , vol. 52, # 3 p. 147 - 155
Yield: null

624-31-7 194 Suppliers

124750-51-2 261 Suppliers

Literatures:
Farmaco, , vol. 52, # 3 p. 147 - 155
Yield: null

611-20-1 250 Suppliers

124750-51-2 261 Suppliers

Literatures:
Farmaco, , vol. 52, # 3 p. 147 - 155
Yield: null

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7. Precursor and Product

precursor:

2042-37-7

5720-05-8

76-83-5

138313-23-2

120568-11-8

611-20-1

124750-53-4

624-31-7

114772-53-1

31614-66-1

product :

137862-53-4

144689-63-4

154709-18-9

144690-92-6

120568-18-5

124751-00-4

144690-33-5

761404-85-7

8. Computational chemical data

Molecular Weight: 557.495g/mol
Molecular Formula: C₃₃H₂₅BrN₄
Compound Is Canonicalized: True
XLogP3-AA: 8.2
Exact Mass: 556.12626
Monoisotopic Mass: 556.12626
Complexity: 660
Rotatable Bond Count: 7
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 43.6
Heavy Atom Count: 38
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
CACTVS Substructure Key Fingerprint: AAADceB/gAAAEAAAAAAAAAAAAAAAAWAAAAAwYMGDAAAAAAAB1AAAHABIAAABTIiBGwAxEIYIAACiAiJiJACCAAMgAIAdiCAgBLiIIKKAmRGEIAhggAKIiBcQgMAOwAAAAAAQAACAAAAAACAAAAAAAAAAAA==

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