Name: 4-Benzyloxy-5-methoxy-2-nitro-benzoic acid
SKU: 60547-92-4

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Basic Information

Molecular Structure:
CAS No.:	60547-92-4
Name:	4-Benzyloxy-5-methoxy-2-nitro-benzoic acid
Article Data:	34

Formula:	C₁₅H₁₃NO₆
Molecular Weight:	303.271
Synonyms:	4-BENZYLOXY-5-METHOXY-2-NITRO-BENZOIC ACID;2-Nitro-4-(benzyloxy)-5-methoxybenzoic acid;2-(Benzyloxy)-5-carboxy-4-nitroansole;5-Methoxy-2-nitro-4-(phenylMethyloxy)benzoic acid;2-(Benzyloxy)-5-carboxy-4-nitroansole, 5-(Benzyloxy)-2-carboxy-4-methoxynitrobenzene;Benzoic acid, 5-Methoxy-2-nitro-4-(phenylMethoxy)-;4-Benzyloxy-3-Methoxy-6-nitrobenzoic acid
Density:	1.363 g/cm³
Melting Point:	192 °C
Boiling Point:	504.425 °C at 760 mmHg
Flash Point:	258.867 °C
PSA:	101.58000
LogP:	3.40380

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Specification

The 4-Benzyloxy-5-methoxy-2-nitro-benzoic acid has CAS registry number 60547-92-4. It belongs to the product category of Pharmacetical. Its molecular formula is C₁₅H₁₃NO₆ and molecular weight is 303.27. What's more, its systematic name is 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid.

Physical properties about the 4-Benzyloxy-5-methoxy-2-nitro-benzoic acid are: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 101.58 Å²; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 77.573 cm³; (15)Molar Volume: 222.511 cm³; (16)Surface Tension: 56.62 dyne/cm; (17)Density: 1.363 g/cm³; (18)Flash Point: 258.867 °C; (19)Enthalpy of Vaporization: 81.49 kJ/mol; (20)Boiling Point: 504.425 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cc(OCc1ccccc1)c(OC)cc2C(=O)O
(2) InChI: InChI=1/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
(3) InChIKey: VTHHRADLOLKTLD-UHFFFAOYAQ