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Home> Encyclopedia >   /  Others  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Flavoring Agents  /  Aldehydes
T6846701 structure
T6846701 structure

T6846701

Iupac Name:benzaldehyde
CAS No.:100-52-7
Molecular Weight:106.12194
1. Names and Identifiers
1.1 Name
T6846701
1.2 Synonyms

2-[(4-cyanophenyl)methoxy]-5-methoxybenzamide MCULE-9328414080 Z963434654 ZINC51970683

1.3 CAS No.
100-52-7
1.4 CID
240
1.5 Molecular Formula
C15H19N3OS (isomer)
1.6 Inchi
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
1.7 InChkey
HUMNYLRZRPPJDN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C=O
1.9 Isomers Smiles
C1=CC=C(C=C1)C=O
2. Properties
3.1 Melting point
-26℃
3.1 Refractive index
1.544-1.546
3.1 Vapour pressure
0.974mmHg at 25°C
3.1 Precise Quality
106.04200
3.1 PSA
17.07000
3.1 logP
1.49910
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S24
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H302
4.1 RIDADR
UN 1989
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
1
4.1 RTECS
CU4375000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

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

P330 Rinse mouth.

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:106.12194g/mol
  • Molecular Formula:C15H19N3OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:106.041864811
  • Monoisotopic Mass:106.041864811
  • Complexity:72.5
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:8
  • 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
6. Question & Answer
7. Recommended Suppliers
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