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Benzaldehyde, 4-methoxy-, hydrazone, [C(E)]- (9CI) structure
Benzaldehyde, 4-methoxy-, hydrazone, [C(E)]- (9CI) structure

Benzaldehyde, 4-methoxy-, hydrazone, [C(E)]- (9CI)

Iupac Name:2-[4-(2-methylpropyl)phenyl]propanoic acid
CAS No.: 15687-27-1
Molecular Weight:206.28082
Modify Date.: 2022-03-22 06:08
1. Names and Identifiers
1.1 Name
Benzaldehyde, 4-methoxy-, hydrazone, [C(E)]- (9CI)
1.2 Synonyms

(E)-(4-methoxyphenyl)methylidenehydrazine Benzaldehyde, 4-methoxy-, hydrazone, [C(E)]- Benzaldehyde, 4-methoxy-, hydrazone, [C(E)]- (9CI)

1.3 CAS No.
15687-27-1
1.4 CID
3672
1.5 Molecular Formula
C8H8BNO4 (isomer)
1.6 Inchi
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
1.7 InChkey
HEFNNWSXXWATRW-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
1.9 Isomers Smiles
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
2. Properties
3.1 Density
1.21±0.1 g/cm3(Predicted)
3.1 Melting point
75-78℃
3.1 Refractive index
1.5500 (estimate)
3.1 Vapour pressure
0.000139mmHg at 25°C
3.1 Precise Quality
206.13100
3.1 PSA
37.30000
3.1 logP
3.07320
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22;R51/53;R63
4.1 Safety Statements
S36/37;S61
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H302
4.1 RIDADR
2811
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
MU6640000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin mild irritation, Category 3

Eye irritation, Category 2A

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H316 Causes mild skin irritation

H320 Causes eye irritation

H335 May cause respiratory 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.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P332+P313 If skin irritation occurs: Get medical advice/attention.

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.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 206.28082g/mol
  • Molecular Formula: C8H8BNO4
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 206.130679813
  • Monoisotopic Mass: 206.130679813
  • Complexity: 203
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
8. Realated Product Infomation