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2-amino-4-(4-bromophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridine-3-carbonitrile structure
2-amino-4-(4-bromophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridine-3-carbonitrile structure

2-amino-4-(4-bromophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridine-3-carbonitrile

Iupac Name:2-iodobenzoic acid
CAS No.: 88-67-5
Molecular Weight:248.01787
Modify Date.: 2022-02-11 09:01
1. Names and Identifiers
1.1 Name
2-amino-4-(4-bromophenyl)-7,9-dimethyl-4H-pyrano[2',3':4,5]thieno[2,3-b]pyridine-3-carbonitrile
1.2 CAS No.
88-67-5
1.3 CID
6941
1.4 Molecular Formula
C14H12N2O4S2 (isomer)
1.5 Inchi
InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
1.6 InChkey
CJNZAXGUTKBIHP-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C(=C1)C(=O)O)I
1.8 Isomers Smiles
C1=CC=C(C(=C1)C(=O)O)I
2. Properties
3.1 Density
1.2±0.1 g/cm3 (Predicted)
3.1 Melting point
160-164℃
3.1 Boiling point
537.5±50.0 C at 760 mmHg (Predicted)
3.1 Flash Point
464.0±34.3 C (Predicted)
3.1 Precise Quality
247.93300
3.1 PSA
37.30000
3.1 logP
1.98940
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
S22;S24/25
4.1 RIDADR
OTH
4.1 WGK Germany
3
4.1 RTECS
DH2975000
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: 248.01787g/mol
  • Molecular Formula: C14H12N2O4S2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 247.93343
  • Monoisotopic Mass: 247.93343
  • Complexity: 136
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 37.3
  • Heavy Atom Count: 10
  • 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: AAADcYBgMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAgCAAADACCmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • 2-Iodobenzoic acid, or o-iodobenzoic acid, is a white crystal powder, It is an organic compound with the formulaI C6H4COOH. The synthesis of 2-iodobenzoic acid via the diazotization of anthranilic acid is commonly performed in university organic chemistry labs.This structure is also available as a ...
8. Realated Product Infomation