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Benzenebutanal, 4-(phenylmethoxy)- structure
Benzenebutanal, 4-(phenylmethoxy)- structure

Benzenebutanal, 4-(phenylmethoxy)-

Iupac Name:1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CAS No.:18531-94-7
Molecular Weight:286.32400
1. Names and Identifiers
1.1 Name
Benzenebutanal, 4-(phenylmethoxy)-
1.2 Synonyms

4-(Phenylmethoxy)benzenebutanal

1.3 CAS No.
18531-94-7
1.4 CID
11762
1.5 Molecular Formula
C7H7BrClN (isomer)
1.6 Inchi
InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H
1.7 InChkey
PPTXVXKCQZKFBN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O
1.9 Isomers Smiles
C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O
2. Properties
3.1 Density
1.320±0.06 g/cm3(Predicted)
3.1 Melting point
215-218°C
3.1 Refractive index
36.0 ° (C=1, THF)
3.1 Precise Quality
286.09900
3.1 PSA
40.46000
3.1 logP
5.07120
3. Safety and Handling
4.1 Symbol
GHS06
4.1 Signal Word
Danger
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26-S45-S24/25
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H301-H319
4.1 RIDADR
UN 2811 6.1/PG 3
4.1 Caution Statement
P301 + P310-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
DU3106100
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H319 Causes serious eye 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.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Other Information
5.0 Uses
4-(Phenylmethoxy)benzenebutanal is an intermediate in synthesizing Arbutamine (A766300). It is a cardiac stimulant. Arbutamine stimulates adrenergic receptors.
6. Computational chemical data
  • Molecular Weight:286.32400g/mol
  • Molecular Formula:C7H7BrClN
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.3
  • Exact Mass:286.099379685
  • Monoisotopic Mass:286.099379685
  • Complexity:346
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:40.5
  • Heavy Atom Count:22
  • 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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