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
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