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2-amino-4-bromo-3-methylphenol structure

2-amino-4-bromo-3-methylphenol structure

2-amino-4-bromo-3-methylphenol

: Iupac Name：2-amino-4-bromo-3-methylphenol; CAS No.: 1154740-46-1; Molecular Weight：202.051; Modify Date.: 2022-10-28 20:05

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1. Names and Identifiers

: 1.1 Name; 2-amino-4-bromo-3-methylphenol; 1.2 Synonyms; 2-amino-4-bromo-3-methylphenol 2-amino-4-bromo-3-methyl-phenol AK335728 AKOS024210305 AS-43393 MFCD24646384 MOLPORT-029-144-945 Z2230911353 ZINC200782517; View all

1.3 CAS No.: 1154740-46-1

1.4 CID: 59578545

1.5 Molecular Formula: C7H8BrNO (isomer)

1.6 Inchi: InChI=1S/C7H8BrNO/c1-4-5(8)2-3-6(10)7(4)9/h2-3,10H,9H2,1H3

1.7 InChIkey: MTVPLXGSFJYVQA-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=C(C=CC(=C1N)O)Br

1.9 Isomers Smiles: CC1=C(C=CC(=C1N)O)Br

2. Properties

2.1 Density: 1.6±0.1 g/cm3

2.1 Boiling point: 287.0±40.0 °C at 760 mmHg

2.1 Refractive index: 1.653

2.1 Flash Point: 127.3±27.3 °C

2.1 logP: 2.30

3. Computational chemical data

Molecular Weight: 202.051g/mol
Molecular Formula: C₇H₈BrNO
Compound Is Canonicalized: True
XLogP3-AA: 1.9
Exact Mass: 200.97893
Monoisotopic Mass: 200.97893
Complexity: 120
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 46.2
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: AAADccBiIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBQCAABrAyBmAAyxoBAAgCAAiRCQACCAAAgIAQIiAAHTKgKJiKSkJOAcABkwBEI2heQwBAOABABAAECkAAAIAIAAgUgAAAAAAAAAA==

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2-Amino-4-bromo-3-methyl-phenol

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Time: 2022/01/01

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Directory

1. Names and Identifiers

: 1.1 Name; 1.2 Synonyms; 1.3 CAS No.; 1.4 CID; 1.5 Molecular Formula; 1.6 Inchi; 1.7 InChIkey; 1.8 Canonical Smiles; 1.9 Isomers Smiles

2. Properties

: 2.1 Density; 2.1 Boiling point; 2.1 Refractive index; 2.1 Flash Point; 2.1 logP

3.Computational chemical data

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