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Home> Encyclopedia > Hot Product Listed 1   > 1H-Pyrazole-1-carboxylicacid, 4-iodo-, 1,1-dimethylethyl ester
121669-70-3 structure

1H-Pyrazole-1-carboxylicacid, 4-iodo-, 1,1-dimethylethyl ester

Iupac Name:tert-butyl 4-iodopyrazole-1-carboxylate
CAS No.:121669-70-3
Molecular Weight:294.092
Molecular Formula:C8H11IN2O2 (isomer)
Names and Identifiers
Synonyms

1-Boc-3-Methyl-4-iodo-1H-pyrazole 1H-Pyrazole-1-carboxylic acid, 4-iodo-, 1,1-dimethylethyl ester 1-Boc-3-Methyl-4-iodo-1H-pyrazole 1H-Pyrazole-1-carboxylic acid, 4-iodo-, 1,1-dimethylethyl ester 1-boc-4-iodopyrazole 1-n-boc-4-iodo-1h-pyrazole 2-Methyl-2-propanyl 4-iodo-1H-pyrazole-1-carboxylate 3-tert-butyl-4-iodo-1H-pyrazole-1-carboxylate 4CH-021405 4-iodo-1-pyrazolecarboxylic acid tert-butyl ester 4-iodo-pyrazole-1-carboxylic acid tert-butyl ester A804774 AB0036653 AB1006673 AJ-39431 ak-28750 AN-32870 AX8152456 bb0265910 BM126 CB-015 DB-007896 DTXSID90590364 fch1376509 I11-0336 mfcd05663855 MOLPORT-002-054-908 n-boc-4-iodopyrazole OR302567 RTR-003527 SCHEMBL1206008 ST24050026 SY024895 T-BUTYL 4-IODO-1H-PYRAZOLE-1-CARBOXYLATE t-Butyl4-iodopyrazole-1-carboxylate tert-butyl 4-iodanylpyrazole-1-carboxylate tert-butyl 4-iodo-1h-pyrazole-1-carboxylate tert-butyl 4-iodopyrazole-1-carboxylate tert-Butyl-4-iodo-1H-pyrazole-1-carboxylate tert-butyl4-iodopyrazole-1-carboxylate WRCRIGRVTPLDDD-UHFFFAOYSA-N Y3855 ZINC2547890 zxba000106

Inchi
InChI=1S/C8H11IN2O2/c1-8(2,3)13-7(12)11-5-6(9)4-10-11/h4-5H,1-3H3
InChkey
WRCRIGRVTPLDDD-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)N1C=C(C=N1)I
Properties
Density
1.7
Melting Point
67-70℃
Boiling Point
312°Cat760mmHg
Vapour
0.000544mmHg at 25°C
Refractive Index
1.596
Flash Point
142.5°C
HS Code
2933199090
Safety and Handling
Hazard Codes
Xn
Risk Statements
R36/37/38
Safety Statements
S26;S36;S37;S39
Safety

Risk Statements: 36/37/38 
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye 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+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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.

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

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

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:294.092g/mol
  • Molecular Formula:C8H11IN2O2
  • Compound Is Canonicalized:True
  • Exact Mass:293.987
  • Monoisotopic Mass:293.987
  • Complexity:203
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:44.1A^2
  • Heavy Atom Count:13
  • 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: AAADccBzMAAAAgAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAoAAAADETDkgQuiJIIBACq ABBnXACQBAARgAASECAoRBAAAIBAQUAMhAgADgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:86-571-87758773
  • Fax:86-571-86821328
  • Tel:86-21-33758180
  • Fax:86-21-51685790
  • Tel:86-755-33239182
  • Fax:86-755-33233381
  • Tel:+86-025-58535435
  • Fax:
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:215 855 8280
  • Fax:215 855 5337
 
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