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Hippuric acid sodium salt

CAT: 0286-H06770-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0286-H06770-01Size:25 g
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CAS Number
532-94-5
Synonyms
Benzoylaminoacetic Acid, N-Benzoylglycine, Sodium hippurate
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00002693
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Hippuric acid, monosodium salt
CAS Number532-94-5
PubChem CID516953
IUPAC Namesodium 2-benzamidoacetate
Molecular FormulaC9H8NNaO3
Molecular Weight201.15
Topological Polar Surface Area69.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity202
SMILES
C1=CC=C(C=C1)C(=O)NCC(=O)[O-].[Na+]
InChI
InChI=1S/C9H9NO3.Na/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);/q;+1/p-1
InChIKey
ZBCAZEFVTIBZJS-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Hippuric acid, monosodium salt
CAS: 532-94-5
CID: 516953
Formula: C9H8NNaO3
MW: 201.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.15
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass201.04018740
Monoisotopic Mass201.04018740
Topological Polar Surface Area69.2 Ų
Heavy Atom Count14
Formal Charge0
Complexity202
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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