CAS 1877-73-2 3-Nitrophenylacetic acid (HCID 15876)

Names & identifiers

Preferred name: 3-Nitrophenylacetic acid
IUPAC: 2-(3-nitrophenyl)acetic acid
English name: 3-NITROPHENYLACETIC ACID
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

3-Nitrophenylacetic acid1877-73-22-(3-NITROPHENYL)ACETIC ACIDBenzeneacetic acid, 3-nitro-m-Nitrophenylacetic acid3-Nitrobenzeneacetic acid(m-Nitrophenyl)acetic acidACETIC ACID, (m-NITROPHENYL)-NSC 93911CCRIS 2337EINECS 217-512-7BRN 2050088

Show more names

RARECHEM AL BO 04463-Nitrophenylessigsαure3-nitrobenzeneaceticacid3-nitro-benzeneaceticaci2-(3-nitrophenyl)acetate(m-nitrophenyl)-aceticaci

WUKHOVCMWXMOOA-UHFFFAOYSA-DTXSID60172075RefChem:504502DTXCID6094566Benzeneacetic acid, 3-nitro-(9CI)217-512-7InChI=1/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)(3-nitrophenyl)acetic acid

Database identifiers

CAS: 1877-73-2
PubChem CID: 15876
DTXSID: DTXSID60172075
ChEMBL: CHEMBL139020
EC Number: 217-512-7
Nikkaji: J135.798K

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 211

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical shift

LogP1.45

Physicochemical properties

Melting point: 117 · 117-120 °C (lit.)
Boiling point: 314.24 °C · 314.24°C (rough estimate)
Density: 1.4283 · 1.4283 (rough estimate)
refractive index: 1.5468 · 1.5468 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly, Heated), Methanol (Slightly), DMSO (Slightly)
pka: 3.97 · 3.97(at 25℃)
form: Crystalline Powder
color: Cream
Water Solubility: Soluble in water.
BRN: 2050088 · 2050088
InChI: 1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey: WUKHOVCMWXMOOA-UHFFFAOYSA-N
SMILES: OC(=O)Cc1cccc(c1)[N+]([O-])=O
CAS DataBase Reference: 1877 · 1877-73-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 1129900 · AJ1129900
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: AJ1129900
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses3-Nitrophenylacetic acid, is a useful synthetic intermediate.

Uses3-Nitrophenylacetic acid is a useful synthetic intermediate.

General Description3-Nitrophenylacetic acid is obtained by mild oxidation of 4-amino phenylacetic acid using potassium peroxymonosulfate as oxidizing agent in acetone.