Isopropyl-(1-phenyl-propyl)-aMine structure

3D Mol Similar

Isopropyl-(1-phenyl-propyl)-aMine

Iupac Name：ethyl (2R)-2-[4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate

CAS No.：71283-80-2

Molecular Weight：361.778

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1. Names and Identifiers

1.1 Name: Isopropyl-(1-phenyl-propyl)-aMine
1.2 Synonyms: Benzenemethanamine, α-ethyl-N-(1-methylethyl)- MFCD11139183 MFCD20686881 MFCD20686882 N-Isopropyl-1-phenyl-1-propanamine N-ISOPROPYL-1-PHENYLPROPAN-1-AMINE

1.3 CAS No.: 71283-80-2

1.4 CID: 91707

1.5 Molecular Formula: C₁₃H₁₂N₂O₂ (isomer)

1.6 Inchi: InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1

1.7 InChkey: PQKBPHSEKWERTG-LLVKDONJSA-N

1.8 Canonical Smiles: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl

1.9 Isomers Smiles: CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl

2. Properties

3.1 Melting point: 79-84?°C (lit.)

3.1 Boiling point: 408.9±30.0 °C(Predicted)

3.1 Refractive index: 1.62

3.1 Precise Quality: 361.07200

3.1 PSA: 70.79000

3.1 logP: 4.60390

3. Safety and Handling

4.1 Symbol: GHS09

4.1 Signal Word: Warning

4.1 Risk Statements: R50/53

4.1 Safety Statements: 60-61

4.1 Hazard Declaration: H410

4.1 RIDADR: UN3077 9/PG 3

4.1 Caution Statement: P273-P501

4.1 WGK Germany: 2

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H317 May cause an allergic skin reaction H400 Very toxic to aquatic life
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. 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. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：361.778g/mol
Molecular Formula：C_₁₃H_₁₂N_₂O_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：361.0717003
Monoisotopic Mass：361.0717003
Complexity：443
Rotatable Bond Count：7
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：70.8
Heavy Atom Count：25
Defined Atom Stereocenter Count：1
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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