CAS 89-41-8 4-Methoxy-3-nitrobenzoic acid (HCID 66640)

Names & identifiers

Preferred name: 4-Methoxy-3-nitrobenzoic acid
IUPAC: 4-methoxy-3-nitrobenzoic acid
English name: 4-Methoxy-3-nitrobenzoic acid
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

4-Methoxy-3-nitrobenzoic acid3-Nitro-p-anisic acid3-Nitro-4-methoxybenzoic acidBenzoic acid, 4-methoxy-3-nitro-p-Anisic acid, 3-nitro-UNII-DD71O31OLZDD71O31OLZEINECS 201-906-0NSC 29085NSC-29085DTXSID0058988ANXBDAFDZSXOPQ-UHFFFAOYSA-

Show more names

3-NITRO-4-METHOXY BENZOIC ACID3-Nitro-p-anissureRARECHEM AL BO 1904LABOTEST-BB LT00089292Dabigatran Impurity 634-methoxy-3-nitro-benzoicaci4-Methoxy-3-nitrobenzociacid

EC 201-906-0RefChem:99597DTXCID8048656p-Anisic acid, 3-nitro-(8CI)ANXBDAFDZSXOPQ-UHFFFAOYSA-NInChI=1/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)89-41-8MFCD00007256

Database identifiers

CAS: 89-41-8
PubChem CID: 66640
DTXSID: DTXSID0058988
UNII: DD71O31OLZ
EC Number: 201-906-0
Nikkaji: J62.056D

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 236

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 192 · 192-194 °C (lit.)
Boiling point: 334.23 °C · 334.23°C (rough estimate)
Density: 1.5023 · 1.5023 (rough estimate)
vapor pressure: 0.001 Pa · 0.001Pa at 20℃
refractive index: 1.57 · 1.5700 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 3.85 · 3.85±0.10(Predicted)
color: Light yellow
BRN: 2115073 · 2115073
InChI: 1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: ANXBDAFDZSXOPQ-UHFFFAOYSA-N
SMILES: COc1ccc(cc1[N+]([O-])=O)C(O)=O
LogP: 1.41 at · 1.41 at 23℃ and pH6.3-6.6
CAS DataBase Reference: 89 · 89-41-8(CAS DataBase Reference)
FDA UNII: 71 O31OLZ · DD71O31OLZ
NIST Chemistry Reference: 4 · Benzoic acid, 4-methoxy-3-nitro-(89-41-8)
EPA Substance Registry System: 4 · Benzoic acid, 4-methoxy-3-nitro- (89-41-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-51
Safety Statements: 24 · 24/25
WGK Germany: 1 · 1
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 6.2% (3 of 48) of reports.

Warning

H302 (83.3%): 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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 12-05-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/7180

Benzoic acid, 4-methoxy-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Safety data

wgk: 1
tsca: TSCA listed
hs_code: 29189900
risk_code: 22-51
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302
REACH Registrations: Active
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P270-P301+P312-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-methoxy-3-nitro-: INACTIVE

Applications · 2 items

Uses4-Methoxy-3-nitrobenzoic acid is a substituted nitrobenzoic acid reagent for proteomics and organic synthesis research.

Uses4-Methoxy-3-nitrobenzoic acid was used in the synthesis of:BIPHEP-1-OMe [BIHEP= (2,2′-bis(diphenylphosphino)biphenyl)], precatalyst for reductive coupling of butadiene to aldehydesaniline mustard analogues, having potential anti-tumor activity