Identification and Related Records
- 【Name】
- Phenol,2-bromo-4-methoxy-
- 【Registry number】
- 17332-11-5 (CAS DataBase Reference)
- 【Synonyms】
-
NSC 168509
2-Bromo-4-methoxyphenol
- 【Molecular Formula】
- C7H7BrO2 (Products with the same molecular formula)
- 【Molecular Weight】
- 203.03
- 【Inchi】
- InChI=1/C7H7BrO2/c1-10-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
- 【Canonical SMILES】
- COC1=CC(=C(C=C1)O)Br
17332-11-5.mol
Chemical and Physical Properties
- 【Density】
- 1.585g/cm3
- 【Melting Point】
- 47
- 【Boiling Point】
- 115 °C
- 【Vapour】
- 0.0183mmHg at 25°C
- 【Refractive Index】
- 1.578
- 【Flash Point】
- 102.2°C
- 【Computed Properties】
- Molecular Weight:203.03328 [g/mol]
Molecular Formula:C7H7BrO2
XLogP3:2.5
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:3
Exact Mass:201.962942
MonoIsotopic Mass:201.962942
Topological Polar Surface Area:29.5
Heavy Atom Count:10
Formal Charge:0
Complexity:108
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:2
Safety and Handling
- 【Hazard Codes】
- Xi: Irritant;
- 【Risk Statements】
- R20/21/22
- 【Safety Statements 】
- 26-36/37/39
- 【Hazard Note】
- Irritant

