3,4-Dinitrobenzoic acid

HCID 10709
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
528-45-0
Standard SMILES
O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIKey
OMVRRHJJQILIJX-UHFFFAOYSA-N
Molecular formula
C7H4N2O6
Average molar mass
212.12 g/mol
Monoisotopic mass
212.00693585

Names & identifiers

Preferred name
3,4-Dinitrobenzoic acid
IUPAC
3,4-dinitrobenzoic acid
English name
3,4-Dinitrobenzoic acid
Molecular formula
C7H4N2O6
Molecular weight
212.12

Names & synonyms

3,4-DINITROBENZOIC ACID528-45-0Benzoic acid, 3,4-dinitro-CCRIS 31283,4-Dinitrobenzioc acidUNII-0L3N4T0GPDEINECS 208-433-90L3N4T0GPDNSC 60713BRN 2055333NSC-60713DTXSID1060180
Show more names
RARECHEM AL BO 0260LABOTEST-BB LT004554323,4-DinitrobenzoicAcid>Benzoic acid, 3,4-dinitro-3,4-Dinitrobenzoic acid,99%3,4-Dinitrobenzoic acid 99%1-Carboxy-3,4-dinitrobenzene3,4-Dinitrobenzoic acid, 99% 5GR
4-09-00-01242 (Beilstein Handbook Reference)3,4-DINITROBENZOIC ACID [MI]RefChem:91231Benzoic acid, 3,4dinitroDTXCID8041298208-433-9InChI=1/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11OMVRRHJJQILIJX-UHFFFAOYSA-N

Database identifiers

CAS
528-45-0
PubChem CID
10709
DTXSID
DTXSID1060180
ChEMBL
CHEMBL1882824
UNII
0L3N4T0GPD
EC Number
208-433-9
Nikkaji
J134.820E、J886.773I

Properties

Computed structural properties

XLogP
1.1
Topological polar surface area
129 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
1
Heavy atoms
15

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitrobenzoic Acids
Vapor Pressure0.00000141 [mmHg]
Physical DescriptionOff-white or yellow crystalline solid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point
163 · 163-166 °C
Boiling point
351.93 °C · 351.93°C (rough estimate)
Density
1.7333 · 1.7333 (rough estimate)
refractive index
1.53 · 1.5300 (estimate)
pka
1 · pK1:2.82 (25°C)
color
Light orange to Yellow to Green

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazards SummaryA skin and strong eye irritant; Suspected mutagen; [Alfa Aesar MSDS] See 3-Nitrobenzoic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Safety data

wgk
3
tsca
TSCA listed
rtecs
DG9140650
hs_code
29163990
risk_code
36/37/38-20/21/22
Signal word
Warning

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3,4-dinitro-: INACTIVE
Applications · 1 item

Uses3,4-Dinitrobenzoic Acid, is used for the synthesis of more complex compounds such as metabolites of Brimonidine (B677520). It is also a specific substrate of glutathione S-transferase (GST), that can be used for the enzyme imaging and studies. It is an important corrosion inhibitor and is also used in photography.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京诺德恒信化工技术有限公司010-84929330 13811281791 · [email protected]

Related reactions

42 records
New reaction record

Compound notes

Loading…