Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
4-IODO-2-METHOXYBENZOIC ACID structure
4-IODO-2-METHOXYBENZOIC ACID structure

4-IODO-2-METHOXYBENZOIC ACID

Iupac Name:7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CAS No.: 129722-12-9
Molecular Weight:448.388
Modify Date.: 2022-04-22 10:29
1. Names and Identifiers
1.1 Name
4-IODO-2-METHOXYBENZOIC ACID
1.2 CAS No.
129722-12-9
1.3 CID
60795
1.4 Molecular Formula
C9H10ClNO (isomer)
1.5 Inchi
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
1.6 InChkey
CEUORZQYGODEFX-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
1.8 Isomers Smiles
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
2. Properties
3.1 Density
1.271
3.1 Melting point
139℃
3.1 Boiling point
211.4±15.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.593
3.1 Flash Point
249.2°C
3.1 Vapour pressure
1.38E-16mmHg at 25°C
3.1 Precise Quality
447.14800
3.1 PSA
44.81000
3.1 logP
5.00020
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
11-20/21/22-36
4.1 Safety Statements
16-36/37
4.1 Hazard Declaration
H302; H413
4.1 RIDADR
UN 1993C 3 / PGIII
4.1 Caution Statement
Missing Phrase - N15.00950417-P261-P280-P302 + P352 + P312-P304 + P340 + P312-P403 + P233
4.1 WGK Germany
3
4.1 RTECS
VC8275950
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

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

P330 Rinse mouth.

Storage

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: 448.388g/mol
  • Molecular Formula: C9H10ClNO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.6
  • Exact Mass: 447.1480325
  • Monoisotopic Mass: 447.1480325
  • Complexity: 559
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 44.8
  • Heavy Atom Count: 30
  • 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: AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgIQAAAADA7hmCYwxoPABACIAiVSUACCCAAhJwAIikEObogMZjLFs5vWOCjm1BnI6Ae42aOeIAAAAgICABRAAAAEBAQAKAAAAAAAAA==
7. Realated Product Infomation