Name: 4-HYDROXY-3-NITROPHENYLACETIC ACID
SKU: 10463-20-4

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Basic Information

Molecular Structure:
CAS No.:	10463-20-4
Name:	4-HYDROXY-3-NITROPHENYLACETIC ACID
Article Data:	26

Formula:	C₈H₇NO₅
Molecular Weight:	197.147
Synonyms:	Aceticacid, (4-hydroxy-3-nitrophenyl)- (7CI,8CI);4-Hydroxy-3-nitrobenzeneaceticacid;4-Hydroxy-3-nitrophenylacetic acid;4-Hydroxy-5-nitrophenylacetic acid;Antibiotic T 0007B1;Antibiotic T 000B1;m-Nitro-p-hydroxyphenylacetic acid;
EINECS:	233-948-0
Density:	1.55 g/cm³
Melting Point:	146-148 °C(lit.)
Boiling Point:	396.4 °C at 760 mmHg
Flash Point:	179 °C
Appearance:	yellow crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	103.35000
LogP:	1.45070

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Specification

The Benzeneacetic acid,4-hydroxy-3-nitro- is an organic compound with the formula C₈H₇NO₅. The IUPAC name of this chemical is 2-(4-hydroxy-3-nitrophenyl)acetic acid. With the CAS registry number 10463-20-4 and EINECS 233-948-0, it is also named as 4-Hydroxy-3-nitrophenylacetic acid. The product's categories are Aromatic Phenylacetic Acids and Derivatives; Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het; C8; Carbonyl Compounds. It is yellow crystalline powder which should be sealed in the container and stored in the cool and dry place with the temperature of -20°C.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.72; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 81.35 Å²; (11)Index of Refraction: 1.639; (12)Molar Refractivity: 45.79 cm³; (13)Molar Volume: 127.1 cm³; (14)Surface Tension: 76.6 dyne/cm; (15)Enthalpy of Vaporization: 68.2 kJ/mol; (16)Vapour Pressure: 5.38E-07 mmHg at 25°C; (17)Rotatable Bond Count: 2; (18)Tautomer Count: 4; (19)Exact Mass: 197.032422; (20)MonoIsotopic Mass: 197.032422; (21)Topological Polar Surface Area: 103; (22)Heavy Atom Count: 14; (23)Complexity: 236.

Preparation ofBenzeneacetic acid,4-hydroxy-3-nitro-: It can be obtained by (4-hydroxy-phenyl)-acetic acid. This reaction needs reagent HNO₃ and solvent acetic acid at temperature of 15 °C. The reaction time is 20 min. The yield is 69%.

Uses of Benzeneacetic acid,4-hydroxy-3-nitro-: It can react with methanol to get Methyl 3-nitro-4-hydroxyphenylacetate. This reaction needs reagent H₂SO₄ by heating. The reaction time is 10 hours. The yield is 90%.

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, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1cc(ccc1O)CC(=O)O
2. InChI:InChI=1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
3. InChIKey:QBHBHOSRLDPIHG-UHFFFAOYAE