Benzoic acid, 4-hydroxy-3-nitro-, methyl ester (HCID 66835)

Names & identifiers

Preferred name: Benzoic acid, 4-hydroxy-3-nitro-, methyl ester
IUPAC: methyl 4-hydroxy-3-nitrobenzoate
English name: Methyl 3-nitro-4-hydroxybenzoate
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

Methyl 4-hydroxy-3-nitrobenzoate4-Hydroxy-3-nitrobenzoic acid methyl esterBenzoic acid, 4-hydroxy-3-nitro-, methyl esterEINECS 202-755-3NSC 28667BRN 2115197DTXSID70591973-10-00-00378 (Beilstein Handbook Reference)RefChem:566016DTXCID5049106202-755-399-42-3

Show more names

AURORA 6897RARECHEM AL BF 0172TIMTEC-BB SBB000362Methyl 3-nitro-4-hydroMethyl3-Nitro-4-HydroBenzoateMethyl 4-Hydro-3-Nitrobenzoate3-nitro-4-hydroxymethylbenzoate

Methyl 3-nitro-4-hydroxybenzoateMFCD00014695NSC-28667Methyl 3-nitro-4-hydroxy toluateMethyl4-Hydroxy-3-nitrobenzoate3-NITRO-4-HYDROXYBENZOIC ACID METHYL ESTERDVQ75MEJ5YSCHEMBL531728

Database identifiers

CAS: 99-42-3
PubChem CID: 66835
DTXSID: DTXSID7059197
UNII: DVQ75MEJ5Y
EC Number: 202-755-3
Nikkaji: J182.132F

Properties

Computed structural properties

XLogP: 1.7
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

Physicochemical properties

Melting point: 74 · 74-76°C
Boiling point: 346.25 °C · 346.25°C (rough estimate)
Density: 1.2569 · 1.2569 (rough estimate)
refractive index: 1.4476 · 1.4476 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 5.38 · 5.38±0.14(Predicted)
form: solid
color: Yellow
BRN: 2115197 · 2115197
CAS DataBase Reference: 99 · 99-42-3(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: -4 · Methyl-4-hydroxy-3-nitrobenzoate(99-42-3)
EPA Substance Registry System: 4 · Benzoic acid, 4-hydroxy-3-nitro-, methyl ester (99-42-3)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
RTECS: 2528400 · DH2528400
TSCA: TSCA listed
HS Code: 2918300090 · 2918300090

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 (85.7%): 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 7 reports by companies from 3 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

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

Regulatory information

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Safety data

tsca: TSCA listed
rtecs: DH2528400
hs_code: 2918300090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-hydroxy-3-nitro-, methyl ester: ACTIVE

Applications

Uses4-alkoxy-3-nitrobenzoic acids were obtained by the alkylation of methyl 4-hydroxy-3-nitrobenzoate with corresponding n-alkylbromides in 3-pentanone.