(2-Nitrophenyl)acetic acid (HCID 77337)

Overview

(2-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the ortho- position by a nitro group. It is a member of phenylacetic acids and a C-nitro compound. It is functionally related to a nitrobenzene and a phenylacetic acid.

Names & identifiers

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

Names & synonyms

2-Nitrophenylacetic acid3740-52-12-(2-nitrophenyl)acetic acido-Nitrophenylacetic acid(2-Nitrophenyl)acetic acidBenzeneacetic acid, 2-nitro-2-Nitrobenzeneacetic acid2-(o-Nitrophenyl)acetic acidAcetic acid, (o-nitrophenyl)-(ortho-Nitrophenyl)acetic acid05TN0SUY38DTXSID0063157

Show more names

RARECHEM AL BO 0228NITROPHENYLACETICACIDBenzocaine Impurity 132-Nitrophenylessigsαure2-nitro-benzeneaceticaci2-nitrobenzeneaceticacid(2-Nitrophenly)AceticAcid

NSC-16624CHEBI:187870RefChem:88744DTXCID8039324223-128-0MFCD00007190(2-Nitro-phenyl)-acetic acidCCRIS 2336

Database identifiers

CAS: 3740-52-1
PubChem CID: 77337
DTXSID: DTXSID0063157
ChEBI: CHEBI:187870
UNII: 05TN0SUY38
EC Number: 223-128-0
Nikkaji: J27.572G、J714.505E

Properties

Computed structural properties

XLogP: 1.6
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

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic

SpringerMaterials PropertiesChemical shift

Physical DescriptionPale yellow odorless crystalline powder; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 137 · 137-140 °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
pka: 4 · 4(at 25℃)
form: Crystalline Powder
color: Yellow to beige
BRN: 1959243 · 1959243
InChI: InChI=1S/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)
InChIKey: WMUZDBZPDLHUMW-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1[N+]([O-])=O
CAS DataBase Reference: 3740 · 3740-52-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 5 TN0SUY38 · 05TN0SUY38
NIST Chemistry Reference: 2 · Benzeneacetic acid, 2-nitro-(3740-52-1)
EPA Substance Registry System: 2 · 2-Nitrophenylacetic acid (3740-52-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H341
Precautionary statements: 280 h-P305+P351+P338 · P280h-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-68
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 1130000 · AJ1130000
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids
Toxicity: 500 mg/plate · mmo-sat 500 mg/plate MUREAV 170,11,86

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

Regulatory InformationBenzeneacetic acid, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; Suspected mutagen; [Alfa Aesar MSDS] See Nitrobenzene. See Phenylacetic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
rtecs: AJ1130000
hs_code: 29163900
Toxicity: mmo-sat 500 mg/plate MUREAV 170,11,86
risk_code: 36/37/38-68
Signal word: Warning
Symbol(GHS): GHS07,GHS08
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335-H341
Precautionary statements: P280h-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneacetic acid, 2-nitro-: INACTIVE

Applications

Uses2-Nitrophenylacetic Acid is a useful research chemical.

Uses2-Nitrophenylacetic acid was used as an internal standard in the determination of the theophylline solubilizer salicylamide-O-acetic acid.

Upstream & downstream products

Downstream products

2-Aminophenylacetic acid 2-Aminophenethanol

Suppliers50 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]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

山东前元高分子材料有限公司18678041314 18765609661 · [email protected]

Additional notes · 1 item

DefinitionChEBI: (2-nitrophenyl)acetic acid is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl grup is substituted at the ortho- position by a nitro group. It is a C-nitro compound and a member of phenylacetic acids. It is functionally related to a nitrobenzene and a phenylacetic acid.