Isophthalyl dihydrazide
Basic information
- CAS
2760-98-7- Standard SMILES
NNC(=O)c1cccc(C(=O)NN)c1- InChIKey
UTTHLMXOSUFZCQ-UHFFFAOYSA-N- Molecular formula
- C8H10N4O2
- Average molar mass
- 194.19 g/mol
- Monoisotopic mass
- 194.08037557
Names & identifiers
- Preferred name
- Isophthalyl dihydrazide
- IUPAC
- benzene-1,3-dicarbohydrazide
- English name
- Isophthalic dihydrazide
- Molecular formula
- C8H10N4O2
- Molecular weight
- 194.19
Names & synonyms
Isophthalic dihydrazide2760-98-7IsophthalohydrazideIsophthalyl dihydrazideIsophthalic acid dihydrazide1,3-Benzenedicarboxylic acid, dihydrazideIsophthalic hydrazideIsophthalic acid hydrazideIsophthalic acid, dihydrazide1,3-Benzenedicarboxylic acid, 1,3-dihydrazide1,3-PhenylenebiscarbohydrazideDTXSID2038813
Show more names
ISOPHTHALOYL DIHYDRAZIDEIsophthaloyl hydrazidem-Phthaloyldihydrazidem-Phthalic dihydrazideIsophthaloylbishydrazineIsophthalicDihydrazide>5-Methylisophthalohydrazide
R51J8KL2JENSC 75606EINECS 220-425-7NSC-75606DTXCID0018813RefChem:792074Isophthalic acid, dihydrazide (8CI)benzene-1,3-dicarbohydrazide
Database identifiers
- CAS
2760-98-7- PubChem CID
- 72700
- DTXSID
DTXSID2038813- ChEMBL
CHEMBL3183395- UNII
- R51J8KL2JE
- EC Number
- 220-425-7
- Nikkaji
- J60.334A
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 209
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Collision Cross Section149.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2038813]
Physicochemical properties
- Melting point
- 224 °C · 224°C
- Density
- 1.344 · 1.344±0.06 g/cm3(Predicted)
- vapor pressure
- 0 · 0-0Pa at 20-25℃
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- pka
- 11.87 · 11.87±0.10(Predicted)
- form
- Solid:particulate/powder
- color
- White to Almost white
- InChI
- InChI=1S/C8H10N4O2/c9-11-7(13)5-2-1-3-6(4-5)8(14)12-10/h1-4H,9-10H2,(H,11,13)(H,12,14)
- InChIKey
- UTTHLMXOSUFZCQ-UHFFFAOYSA-N
- SMILES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 28.1% (16 of 57) of reports.
Warning
H302 (70.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 57 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1,3-Benzenedicarboxylic acid, dihydrazide
REACH registered substance: Isophthalohydrazide (EC: 220-425-7)
Hazard Classes and CategoriesAcute Tox. 4 (70.2%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29280000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H335-H319-H315-H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,3-Benzenedicarboxylic acid, 1,3-dihydrazide: ACTIVE
Applications
UsesIsophthalic dihydrazide serves as a precursor for synthesizing Schiff bases through condensation with substituted benzaldehydes, including 2-hydroxy-3-methoxybenzaldehyde, to evaluate antioxidant properties[6].
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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