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ZINC35528025 structure
ZINC35528025 structure

ZINC35528025

Iupac Name:4-methoxybenzoic acid
CAS No.: 100-09-4
Molecular Weight:152.15
Modify Date.: 2022-04-05 03:52
1. Names and Identifiers
1.1 Name
ZINC35528025
1.2 Synonyms

1-phenyl-3-(3-(m-tolyl)-1,2,4-oxadiazol-5-yl)pyridazin-4(1h)-one AKOS021884162 F3406-3655 HMS3557L17 MCULE-4595512137 MOLPORT-009-713-159 n-(2-chlorobenzyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-6-sulfonamide

1.3 CAS No.
100-09-4
1.4 CID
7478
1.5 Molecular Formula
C13H13BrN2O3 (isomer)
1.6 Inchi
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
1.7 InChkey
ZEYHEAKUIGZSGI-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=C(C=C1)C(=O)O
1.9 Isomers Smiles
COC1=CC=C(C=C1)C(=O)O
2. Properties
3.1 Melting point
182-185 °C(lit.)
3.1 Refractive index
1.571-1.576
3.1 Vapour pressure
0.002mmHg at 25°C
3.1 Precise Quality
152.04700
3.1 PSA
46.53000
3.1 logP
1.39340
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
36/37/38-22
4.1 Safety Statements
26-36-24/25
4.1 Hazard Declaration
H302-H315-H319-H335
4.1 RIDADR
25kgs
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
BZ4395000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

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

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

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

P362+P364 Take off contaminated clothing and wash it before reuse.

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

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: 152.15g/mol
  • Molecular Formula: C13H13BrN2O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 152.047344113
  • Monoisotopic Mass: 152.047344113
  • Complexity: 136
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 46.5
  • Heavy Atom Count: 11
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqAcSAkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • 4-Methoxybenzoic acid, also known as p-anisic acid, 4-anisate or draconic acid, belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position C-4 of the benzene ring is replaced by a methoxy group. It has a ...
  • General Description Anisic acid or methoxybenzoic acid is an organic compound which is a carboxylic acid. P-Anisic acid, known also as 4-methoxybenzoic acid or Draconic acid, which is a methoxybenzoic acid substituted with a methoxy group at position C-4, and P-Anisic acid is an organic acid with s...