4-Nitrobenzoic Acid-d4

CAT: 0572-TRC-N493552-25MGSize: 25 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-N493552-25MGSize:25 mg

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CAS Number

171777-66-5

Synonyms

p-Nitrobenzoic Acid-d4; NSC 7707-d4; Nitrodracylic Acid-d4; p-Carboxynitrobenzene-d4; p-Nitrobenzenecarboxylic Acid-d4; p-Nitrobenzoic Acid-d4; 4-Nitrobenzoic-d4 Acid

Hazard Statement

Harmful if swallowed.

Purity

>95% (HPLC)

Smiles

[2H]c1c([2H])c(c([2H])c([2H])c1C(=O)O)[N+](=O)[O-]

Molecular Formula

C7 D4 H N O4

Molecular Weight

171.14

InChI

InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/i1D,2D,3D,4D

Additionnal Information

IUPAC name: 2,3,5,6-tetradeuterio-4-nitrobenzoic acid

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

4-Nitrobenzoic Acid-d4

CAS Number	171777-66-5
PubChem CID	10397231
IUPAC Name	2,3,5,6-tetradeuterio-4-nitrobenzoic acid
Molecular Formula	C7H5NO4
Molecular Weight	171.14
XLogP	1.9
Topological Polar Surface Area	83.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	190

SMILES

[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])[N+](=O)[O-])[2H]

InChI

InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/i1D,2D,3D,4D

InChIKey

OTLNPYWUJOZPPA-RHQRLBAQSA-N

Chemical Structure

2D Structure

CAS: 171777-66-5

CID: 10397231

Formula: C7H5NO4

MW: 171.14

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	171.14
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	171.04696462
Monoisotopic Mass	171.04696462
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	190
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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TRC-N493550-250G	4-Nitrobenzoic Acid
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TRC-N493550-100G	4-Nitrobenzoic Acid
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TRC-M264830-5G	2-Methoxy-4-nitrobenzoic Acid
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TRC-H950843-25G	4-Hydroxy-3-nitrobenzoic acid

Alternative Products

Catalog	Name
433234-01	4-Nitrobenzoic Acid-d4
HY-W245465	2-Nitrobenzoic acid-d4
HY-Y1313S-01	3-Nitrobenzoic acid-d4
164810	M-Nitrobenzoic-d4 Acid
sc-238920A	4-Nitrobenzoic acid
3124275	S P-Nitrobenzoic acid (4-Nitrobenzoic acid)
HY-Y0607S1-01	4-Nitrobenzoic acid-d2
HY-Y0607R-01	4-Nitrobenzoic acid (Standard)

4-Nitrobenzoic Acid-d4

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