4-Hydrazinobenzoic acid CAS#: 619-67-0; ChemWhat Code: 25274

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name4-Hydrazinobenzoic acid
IUPAC Name4-hydrazinylbenzoic acid
Molecular StructureStructure of 4-Hydrazinobenzoic acid CAS 619-67-0
CAS Registry Number 619-67-0
EINECS Number210-609-5
MDL NumberMFCD00007581
Beilstein Registry Number387378
Synonyms4-Hydrazinobenzoic acidp-carboxyphenylhydrazine4-hydrazinylbenzoic acid
Molecular FormulaC7H8N2O2
Molecular Weight152.151
InChIInChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11)
InChI KeyPCNFLKVWBDNNOW-UHFFFAOYSA-N
Canonical SMILESc1cc(ccc1C(=O)O)NN
Patent Information
Patent IDTitlePublication Date
JP2015/67561METHOD FOR MANUFACTURING HYDRAZINO ARYL CARBOXYLIC ACID2015
EP2682119Aromatic N-heterocycle derivatives for use as medicine2014
US2006/178527Inhibitors of transthyretin amyloid fibril formation2006

Physical Data

AppearancePale yellow to white powder
SolubilityDMSO (Slightly), Methanol (Slightly, Heated)
Flash PointNo data available
Refractive index1.5200 (estimate)
SensitivityNo data available
Melting Point, °C Solvent (Melting Point) Comment (Melting Point)
220 – 222
243 – 245ethanolim vorgeheizten Block.
223 – 225Decomposition.
220 – 225H2ODecomposition.

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6600
Chemical shifts, Spectrum13Cdimethylsulfoxide-d625.74150
Chemical shifts1Hdimethylsulfoxide-d6600
Chemical shifts13Cdimethylsulfoxide-d6150
Spectrum1HCD3OD
Description (Mass Spectrometry)
high resolution mass spectrometry (HRMS), spectrum
high resolution mass spectrometry (HRMS), time-of-flight mass spectra (TOFMS), spectrum
high resolution mass spectrometry (HRMS), electron impact (EI), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)
Spectrumacetonitrile
Spectrumacetone, water
Spectrumethanol220 – 360 nm

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 4-Hydrazinobenzoic acid CAS# 619-67-0
Route of Synthesis (ROS) of 4-Hydrazinobenzoic acid CAS# 619-67-0
ConditionsYield
Stage #1: 4-amino-benzoic acid With hydrogenchloride; sodium hydroxide; sodium nitrite In water at 0℃; for 0.833333h;
Stage #2: With tin(II) chloride dihdyrate In water at 0 – 20℃;
85.2%
Stage #1: 4-amino-benzoic acid With hydrogenchloride; sodium hydroxide; sodium nitrite In water at 0℃; for 0.833333h;
Stage #2: With tin(II) chloride dihdyrate In water for 2.5h;
85.2%
Multi-step reaction with 2 steps
1: Diazotization
2: aq.-ethanolic HCl

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (36.96%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (36.96%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (36.96%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationUnder the room temperature and away from light
HS CodeNo data available
StorageStore in room temperature for long time; in container tightly sealed; Protect from light and wet.
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight152.153
logP0.391
HBA4
HBD3
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)75.35
Rotatable Bond (RotB)2
Matching Veber Rules2
Use Pattern
4-Hydrazinobenzoic acid CAS#: 619-67-0 used as intermediates in medicine and materials.

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