Basic information
- Name:
Benzeneaceticacid, 3-hydroxy-
- Superlist Name:
- 3-Hydroxyphenylacetic acid
- CAS No.:
621-37-4
- Molecular Structure:
- Formula:
- C8H8O3
- Molecular Weight:
- 152.15
- Synonyms:
- Aceticacid, (m-hydroxyphenyl)- (7CI,8CI);(3-Hydroxyphenyl)acetic acid;(m-Hydroxyphenyl)acetic acid;2-(3-Hydroxyphenyl)acetic acid;3-Hydroxybenzeneaceticacid;NSC 14360;
- EINECS:
- 210-684-4
- Density:
- 1.319 g/cm3
- Melting Point:
- 129-133 °C(lit.)
- Boiling Point:
- 349 °C at 760 mmHg
- Flash Point:
- 179.1 °C
- Appearance:
- White Powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The Benzeneaceticacid, 3-hydroxy-, with the CAS registry number 621-37-4, is also known as 3-Hydroxyphenylacetic acid. It belongs to the product categories of Aromatic Phenylacetic Acids and Derivatives; Aromatics; C8; Carbonyl Compounds; Carboxylic Acids. Its EINECS number is 210-684-4. This chemical's molecular formula is C8H8O3 and formula weight is 152.15. What's more, its IUPAC name is 2-(3-hydroxyphenyl)acetic acid.
Physical properties of Benzeneaceticacid, 3-hydroxy- are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.58; (4)ACD/LogD (pH 7.4): -2.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.78; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 39.24 cm3; (15)Molar Volume: 115.3 cm3; (16)Surface Tension: 59.8 dyne/cm; (17)Density: 1.319 g/cm3; (18)Flash Point: 179.1 °C; (19)Enthalpy of Vaporization: 62.63 kJ/mol; (20)Boiling Point: 349 °C at 760 mmHg; (21)Vapour Pressure: 1.81E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by (3-hydroxy-phenyl)-acetic acid and 3-bromo-propene by heating. This reaction will need reagent NaH and solvent tetrahydrofuran. The reaction time is 15 hours. The yield is about 98%.
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Use of Benzeneaceticacid, 3-hydroxy-: it can be used to produce ethyl 3-hydroxyphenylacetate by heating. It will need reagent H2SO4 with reaction time of 7 hours. The yield is about 94%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You need wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)O)CC(=O)O
(2)InChI: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
(3)InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
