3-Chloro-4-nitrobenzoic acid

HCID 520953

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Basic information

CAS: 39608-47-4
Standard SMILES: O=C(O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: TZPGGFYKIOBMCN-UHFFFAOYSA-N
Molecular formula: C7H4ClNO4
Average molar mass: 201.56 g/mol
Monoisotopic mass: 200.9828853

Names & identifiers

Preferred name: 3-Chloro-4-nitrobenzoic acid
IUPAC: 3-chloro-4-nitrobenzoic acid
English name: 3-Chloro-4-nitrobenzoic acid
Molecular formula: C7H4ClNO4
Molecular weight: 201.56

Names & synonyms

3-Chloro-4-nitrobenzoic acid39608-47-4Benzoic acid, 3-chloro-4-nitro-DTXSID30334502RefChem:93449DTXCID00285592630-043-6TZPGGFYKIOBMCN-UHFFFAOYSA-NMFCD016321723-Chloro-4-nitro-benzoic acid3-Chloro-4-nitrobenzoicacidSCHEMBL360051

Show more names

3-Chloro-4-NitrobenzoicAci

SBB064199AKOS015848985AC-8876CS-W021900FC71155GS-3090AC-20372SY030953

Database identifiers

CAS: 39608-47-4
PubChem CID: 520953
DTXSID: DTXSID30334502
EC Number: 630-043-6
Nikkaji: J169.154F

Properties

Computed structural properties

XLogP: 2
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: 178 · 178-180°C
Boiling point: 382.7 · 382.7±27.0 °C(Predicted)
Density: 1.602 · 1.602±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.05 · 3.05±0.10(Predicted)
color: Pale yellow
CAS DataBase Reference: 39608 · 39608-47-4(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Benzoic acid, 3-chloro-4-nitro-(39608-47-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (25%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (75%)；Eye Irrit. 2 (75%)；STOT SE 3 (75%)

Safety data

hs_code: 2916399090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313