3D Mol Similar

BOC-TRP-ONP

Iupac Name：2-chloro-4-(trifluoromethyl)aniline

CAS No.：39885-50-2

Molecular Weight：195.569

Modify Date.：2022-02-11

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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

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5. Other Information

5.0 Chemical Properties: Yellow powder

6. Computational chemical data

Molecular Weight：195.569g/mol
Molecular Formula：C_₂₀H_₂₇N_₅O_₆
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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