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85107-54-6

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Basic Information
CAS No.: 85107-54-6
Name: 4-CARBOXY-2-NITROPHENYLBORONIC ACID
Article Data: 5
Molecular Structure:
Molecular Structure of 85107-54-6 (4-CARBOXY-2-NITROPHENYLBORONIC ACID)
Formula: C7H6 B N O6
Molecular Weight: 210.939
Synonyms: 2-Nitro-4-carboxybenzeneboronicacid; 4-(Dihydroxyboryl)-3-nitrobenzoic acid
Density: 1.62 g/cm3
Melting Point: 265-268ºC
Boiling Point: 487.1 °C at 760 mmHg
Flash Point: 248.4 °C
Appearance: Off-white Cryst
Hazard Symbols: IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 26-36
PSA: 123.58000
LogP: -0.50400
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Chemistry


IUPAC Name: 4-Borono-3-nitrobenzoic acid
Canonical SMILES: B(C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-])(O)O
InChI: InChI=1S/C7H6BNO6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,12-13H,(H,10,11)
InChIKey: APBXPKJLXBBPQJ-UHFFFAOYSA-N
Empirical Formula: C7H6BNO6
Molecular Weight: 210.9366
H-Bond Donor: 3
H-Bond Acceptor: 6 
Product Categories: blocks; BoronicAcids; Carboxes; NitroCompounds; Boronic acid 
Index of Refraction: 1.619
Molar Refractivity: 45.59 cm3
Molar Volume: 129.8 cm3
Surface Tension: 80.8 dyne/cm
Density: 1.62 g/cm3
Flash Point: 248.4 °C
Enthalpy of Vaporization: 79.3 kJ/mol
Boiling Point: 487.1 °C at 760 mmHg
Vapour Pressure: 2.66E-10 mmHg at 25 °C
Melting Point of 4-Carboxy-2-nitrophenylboronic acid (CAS NO.85107-54-6): 265-268 °C

Safety Profile

Hazard Codes: IrritantXi,HarmfulXn
Risk Statements: 20/21/22-36/37/38 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing.
Hazard Note: Irritant
HazardClass of 4-Carboxy-2-nitrophenylboronic acid (CAS NO.85107-54-6): IRRITANT

Specification

  4-Carboxy-2-nitrophenylboronic acid (CAS NO.85107-54-6), its Synonyms are 4-Borono-3-nitrobenzoic acid ; 4-Carboxy-2-nitrobenzeneboronic acid ; 4-Carboxy-2-nitrobenzeneboronic acid 97% ; Benzoic acid, 4-borono-3-nitro- . It is off-white cryst.