4-Chloro-3-nitrobenzoic acid (HCID 7320)

Names & identifiers

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

Names & synonyms

4-CHLORO-3-NITROBENZOIC ACID96-99-13-Nitro-4-chlorobenzoic acidBenzoic acid, 4-chloro-3-nitro-NSC-84400MLZ915Q9KDTXSID7059143RefChem:98445DTXCID3048994202-550-9Kyselina 4-chloro-3-nitrobenzoova4-Chloro-3-nitrobenzoicAcid

Show more names

4-Chloro-3-nitrobenzoicRARECHEM AL BO 0284TIMTEC-BB SBB000404Intedanib Impurity 1LABOTEST-BB LT00013440Pramecaine impurity 10oro-3-nitrobenzoic acidNintedanib Impurity 141Proparacaine Impurity 10

MFCD00007079BRN 0783626WLN: WNR BG EVQSCHEMBL19334475NSC8440EC 202-550-94-Chloro-3-nitrobenzoic acid, 98%BBL009651

Database identifiers

CAS: 96-99-1
PubChem CID: 7320
DTXSID: DTXSID7059143
ChEMBL: CHEMBL2260699
UNII: 0MLZ915Q9K
EC Number: 202-550-9
Nikkaji: J3.017.097K、J38.177B

Properties

Computed structural properties

XLogP: 1.8
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

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point: 180 · 180-183 °C (lit.)
Boiling point: 371.6 · 371.6±27.0 °C(Predicted)
Density: 1.64 · 1.64
refractive index: 1.628 · 1.6280 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Powder
pka: 3.35 · 3.35±0.10(Predicted)
color: Light yellow to cream
Water Solubility: 342.7 mg/L · 342.7mg/L(temperature not stated)
BRN: 783626 · 783626
Henry's Law Constant: 3.6 · 3.6×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
InChI: InChI=1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)
InChIKey: DFXQXFGFOLXAPO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C([N+]([O-])=O)=C1
CAS DataBase Reference: 96 · 96-99-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 0 MLZ915Q9K · 0MLZ915Q9K
NIST Chemistry Reference: 4 · Benzoic acid, 4-chloro-3-nitro-(96-99-1)
EPA Substance Registry System: 4 · Benzoic acid, 4-chloro-3-nitro- (96-99-1)
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 · 26-24/25-36
WGK Germany: 2 · 2
RTECS: 5425050 · DG5425050
TSCA: TSCA listed
HS Code: 29163900 · 29163900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

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 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzoic acid, 4-chloro-3-nitro-

Status: Active Update: 20-04-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/5840

4-Chloro-3-nitrobenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
tsca: TSCA listed
rtecs: DG5425050
hs_code: 29163900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-24/25-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-chloro-3-nitro-: ACTIVE

Applications

Uses4-Chloro-3-nitrobenzoic acid is commonly used as a chemical intermediate in pharmaceutical, dye, and agricultural syntheses.

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]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

聊城作之杭化工有限公司19163518031; 19163518031

Related reactions

119 records

New reaction record

HRID 49805As reactantuspto-grants-2004_03

HRID 92505As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 100520As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 105015As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 138772As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 192328As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 193499As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 207815As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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4-Chloro-3-nitrobenzoic acid

Basic information