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

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
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

5. Computational chemical data
  • Molecular Weight:361.778g/mol
  • Molecular Formula:C13H12N2O2
  • 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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