3-Chloro-2-nitrobenzoic acid

HCID 20902CAS 4771-47-5

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Basic information

Standard SMILES: O=C(O)c1cccc(Cl)c1[N+](=O)[O-]
InChIKey: VCHSXYHBMFKRBK-UHFFFAOYSA-N
Molecular formula: C7H4ClNO4
Average molar mass: 201.56 g/mol
Monoisotopic mass: 200.98288529

Names & identifiers

Preferred name: 3-Chloro-2-nitrobenzoic acid
IUPAC: 3-chloro-2-nitrobenzoic acid
English name: 3-Chloro-2-nitrobenzoic acid
Molecular formula: C7H4ClNO4
Molecular weight: 201.56

Names & synonyms

3-CHLORO-2-NITROBENZOIC ACID4771-47-5Benzoic acid, 3-chloro-2-nitro-EINECS 225-313-1DTXSID70197259RefChem:499817DTXCID30119750225-313-13-Chloro-2-nitrobenzoicacidMFCD00007087Chlornitrobenzoesaure3-chloro-2-nitro-benzoic acid

Show more names

3-chloro-2-nitrobenzoate2-NITRO-3-CHLOROBENZOICACID3-CHOLORO-2-NITROBNZOIC ACID3-chloro-2-nitrobenzoicacidt3-Chloro-2-nitrobenzoic Acid >3-CHLORO-2-NITROBENZOIC ACID 99%3-Chloro-2-nitrobenzoic acid,98%3-Chloro-2-nitrobenzoic acid, 97%,

AKOS005254524CS-W002020AB00833AC-3191SY005029C0988FT-0615358chloro-2-nitrobenzoic acid

Database identifiers

CAS: 4771-47-5
PubChem CID: 20902
DTXSID: DTXSID70197259
EC Number: 225-313-1
Nikkaji: J206B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 237 · 237-239 °C (lit.)
Boiling point: 365.6 · 365.6±27.0 °C(Predicted)
Density: 1.566 · 1.5660
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 1.82 · 1.82±0.10(Predicted)
color: White to Off-White
Water Solubility: 0.47 g/L · 0.47g/L(25 ºC)
BRN: 2109828 · 2109828
InChI: InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChIKey: VCHSXYHBMFKRBK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(Cl)=C1[N+]([O-])=O
CAS DataBase Reference: 4771 · 4771-47-5(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 · 26-37/39-24/25-36
WGK Germany: 3 · 3
HazardClass: IRRITANT-HARMFUL
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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.