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18698-97-0

Basic Information
CAS No.: 18698-97-0
Name: 2-Bromophenylacetic acid
Molecular Structure:
Molecular Structure of 18698-97-0 (2-Bromophenylacetic acid)
Formula: C8H7BrO2
Molecular Weight: 215.04
Synonyms: 2-(2-bromophenyl)acetic acid;2-Bromophenyl acetic acid;2-(2-bromophenyl)acetate;
EINECS: 242-509-2
Density: 1.616 g/cm3
Melting Point: 104-106 °C
Boiling Point: 320.2 °C at 760 mmHg
Flash Point: 147.4 °C
Solubility:
Appearance: almost white to light beige crystals or powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 22-24/25
Transport Information:
PSA: 37.30000
LogP: 2.07620
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Chemistry

The molecular structure of 2-Bromophenylacetic acid (CAS NO.18698-97-0):

IUPAC Name: 2-(2-Bromophenyl)acetic acid 
Molecular Weight: 215.04398 g/mol
Molecular Formula: C8H7BrO2 
Density: 1.616 g/cm3 
Melting Point: 104-106 °C(lit.)
Boiling Point: 320.2 °C at 760 mmHg 
Flash Point: 147.4 °C
Index of Refraction: 1.592
Molar Refractivity: 45.05 cm3
Molar Volume: 133 cm
Surface Tension: 51.3 dyne/cm
Enthalpy of Vaporization: 59.31 kJ/mol
Vapour Pressure: 0.000134 mmHg at 25 °C
XLogP3: 2.1
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 213.962942
MonoIsotopic Mass: 213.962942
Topological Polar Surface Area: 37.3
Heavy Atom Count: 11
Canonical SMILES: C1=CC=C(C(=C1)CC(=O)O)Br
InChI: InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: DWXSYDKEWORWBT-UHFFFAOYSA-N
EINECS: 242-509-2
Product Categories: Phenylacetic acid series; blocks; Bromides; Carboxes; Aromatic Phenylacetic Acids and Derivatives; Organic acids; Miscellaneous; C8; Carbonyl Compounds; Carboxylic Acids

Uses

 2-Bromophenylacetic acid (CAS NO.18698-97-0) is used in organic synthesis and pharmaceutical industry.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25 
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
Hazard Note: Irritant
HazardClass: IRRITANT

Specification

 2-Bromophenylacetic acid (CAS NO.18698-97-0) is also named as Benzeneacetic acid, 2-bromo- ; 2-Bromophenyl acetic acid ; 2-Bromo phenylacetic acid . 2-Bromophenylacetic acid (CAS NO.18698-97-0) is almost white to light beige crystals or powder.