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BOC-TRP-ONP structure
BOC-TRP-ONP structure

BOC-TRP-ONP

Iupac Name:2-chloro-4-(trifluoromethyl)aniline
CAS No.:39885-50-2
Molecular Weight:195.569
Modify Date.:2022-02-11
1. Names and Identifiers
1.1 Name
BOC-TRP-ONP
1.2 Synonyms

(4-Nitrophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (tert-Butoxycarbonyl)tryptophan p-nitrophenyl ester (tert-Butyloxy)carbonyl-L-tryptophan p-nitrophenyl ester 4-nitrophenyl N-[(tert-butoxy)carbonyl]-L-tryptophanate Boc-L-Trp-ONp BOC-L-TRYPTOPHAN 4-NITROPHENYL ESTER BOC-L-TRYPTOPHAN P-NITROPHENYL ESTER BOC-TRP-ONP BOC-TRYPTOPHAN-ONP L-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester N-[(1,1-Dimethylethoxy)carbonyl]-L-tryptophan 4-nitrophenyl ester N-ALPHA-BOC-L-TRYPTOPHAN 4-NITROPHENYL ESTER N-tert-Butoxycarbonyl-L-tryptophan4-nitrophenylester Tryptophan, N-carboxy-, N-tert-butyl p-nitrophenyl ester, L-

1.3 CAS No.
39885-50-2
1.4 CID
162001
1.5 EINECS(EC#)
614-688-0
1.6 Molecular Formula
C20H27N5O6 (isomer)
1.7 Inchi
InChI=1S/C7H5ClF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h1-3H,12H2
1.8 InChkey
MBBUTABXEITVNY-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=C(C=C1C(F)(F)F)Cl)N
1.10 Isomers Smiles
C1=CC(=C(C=C1C(F)(F)F)Cl)N
2. Properties
3.1 Density
1.324
3.1 Melting point
30-35°C
3.1 Boiling point
789.7°Cat760mmHg
3.1 Refractive index
1.501-1.504
3.1 Flash Point
299.1°C
3.1 Precise Quality
195.00600
3.1 PSA
26.02000
3.1 logP
3.52220
3.1 Chemical Properties
Yellow powder BOC-TRP-ONPSupplier
3.2 pKa
10.82±0.46(Predicted)
3.3 StorageTemp
-15°C
3. Safety and Handling
4.1 Risk Statements
R20/21/22;R36/37/38
4.1 Safety Statements
S23;S26;S36/37/39
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RIDADR
UN2810
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

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

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H335 May cause respiratory irritation

H400 Very toxic to aquatic life

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.

P273 Avoid release to the environment.

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.

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.

P391 Collect spillage.

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. Other Information
5.0 Chemical Properties
Yellow powder
6. Computational chemical data
  • Molecular Weight:195.569g/mol
  • Molecular Formula:C20H27N5O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:195.0062613
  • Monoisotopic Mass:195.0062613
  • Complexity:159
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:26
  • Heavy Atom Count:12
  • 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
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