4-Hydroxy-3-nitrobenzoic acid

HCID 12033
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Basic information

CAS
616-82-0
Standard SMILES
O=C(O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey
QRYSWXFQLFLJTC-UHFFFAOYSA-N
Molecular formula
C7H5NO5
Average molar mass
183.12 g/mol
Monoisotopic mass
183.01677226

Names & identifiers

Preferred name
4-Hydroxy-3-nitrobenzoic acid
IUPAC
4-hydroxy-3-nitrobenzoic acid
English name
4-Hydroxy-3-nitrobenzoic acid
Molecular formula
C7H5NO5
Molecular weight
183.12

Names & synonyms

4-HYDROXY-3-NITROBENZOIC ACID616-82-0Benzoic acid, 4-hydroxy-3-nitro-3-Nitro-4-hydroxybenzoic acid3-Nitro-4-hydrobenzoic acid3,4-Nitrohydroxybenzoic acid8SL84Q8B6CQRYSWXFQLFLJTC-UHFFFAOYSA-DTXSID20210609EINECS 210-494-1NSC 78436NSC-78436
Show more names
NHBRARECHEM AL BO 11642-NITRO-4-CYANOPHENOLLABOTEST-BB LT00452849Hydroxy-3-nitrobenzoic3-nitro-4-oxidobenzoate4-Hydroxy-3-nitrobenzoicaci
RefChem:992034-hydroxy-3-nitrobenzoateDTXCID00133100Benzoic acid, 4-hydroxy-3-nitro-(8CI)Benzoic acid, 4-hydroxy-3-nitro-(8CI)(9CI)210-494-1InChI=1/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)QRYSWXFQLFLJTC-UHFFFAOYSA-N

Database identifiers

CAS
616-82-0
PubChem CID
12033
DTXSID
DTXSID20210609
ChEBI
CHEBI:203320
UNII
8SL84Q8B6C
EC Number
210-494-1
Nikkaji
J95.687B

Properties

Computed structural properties

XLogP
2
Topological polar surface area
103 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
183 · 183-186 °C (lit.)
Boiling point
316.77 °C · 316.77°C (rough estimate)
Density
1.6074 · 1.6074 (rough estimate)
refractive index
1.628 · 1.6280 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
tsca
T
hs_code
29182990
risk_code
36/37/38
Signal word
Warning

Chemistry & industry

Applications

UsesStandard in chymotrypsin assays

General Description4-Hydroxy-3-nitrobenzoic acid was coupled to ionic liquid-immobilized o-phenylenediamine to form benzimidazole derivatives.

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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Related reactions

39 records
New reaction record

Compound notes

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