CAS 16588-34-4 4-Chloro-3-nitrobenzaldehyde (HCID 85505)

Names & identifiers

Preferred name: 4-Chloro-3-nitrobenzaldehyde
IUPAC: 4-chloro-3-nitrobenzaldehyde
English name: 4-Chloro-3-nitrobenzaldehyde
Molecular formula: C7H4ClNO3
Molecular weight: 185.56

Names & synonyms

4-Chloro-3-nitrobenzaldehyde16588-34-43-nitro-4-ChlorobenzaldehydeBenzaldehyde, 4-chloro-3-nitro-DTXSID2044846UNII-389H8733F1EINECS 240-645-7NSC 68097NSC-680972-chloro-5-formylnitrobenzene389H8733F1DTXCID0024846

Show more names

ASISCHEM R36965AKOS BBS-00003244TIMTEC-BB SBB0076744-Chlor-3-nitrobenzaldehyde4-chloro-3-nitro-benzaldehyd1-Chloro-4-formyl-3-nitrobenzene4-Chloro-3-nitrobenzaldehyde,97%

HETBKLHJEWXWBM-UHFFFAOYSA-RefChem:98441240-645-7HETBKLHJEWXWBM-UHFFFAOYSA-NInChI=1/C7H4ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4HMFCD00007078CHEMBL51664SCHEMBL560001

Database identifiers

CAS: 16588-34-4
PubChem CID: 85505
DTXSID: DTXSID2044846
ChEMBL: CHEMBL51664
UNII: 389H8733F1
EC Number: 240-645-7
Nikkaji: J208.277B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 62.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 61 · 61-63 °C (lit.)
Boiling point: 276.5 °C · 276.5°C (rough estimate)
Density: 1.4791 · 1.4791 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Inert atmosphere,Room Temperature
solubility: 4 g/l · 4g/l
form: Powder
color: Off-white to light yellow to light green
Water Solubility: 4 g/L · 4 g/L (98 ºC)
Sensitive: Air Sensitive
BRN: 778323 · 778323
InChI: 1S/C7H4ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
InChIKey: HETBKLHJEWXWBM-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(C=O)ccc1Cl
CAS DataBase Reference: 16588 · 16588-34-4(CAS DataBase Reference)
FDA UNII: 389 H8733F1 · 389H8733F1
NIST Chemistry Reference: 4 · 4-Chloro-3-nitrobenzaldehyde(16588-34-4)
EPA Substance Registry System: 4 · Benzaldehyde, 4-chloro-3-nitro- (16588-34-4)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-43
Safety Statements: 26 · 26-36/37-36/37/39-22-36
WGK Germany: 3 · 3
F: 10 · 10
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 29130000 · 29130000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT 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, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Benzaldehyde, 4-chloro-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29130000
risk_code: 36/37/38-43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37-36/37/39-22-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H317-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzaldehyde, 4-chloro-3-nitro-: ACTIVE

Applications

Uses4-Chloro-3-nitrobenzaldehyde is a potent inhibitor of VCAM-1 expression and a potential drug candidate for autoimmune and allergic inflammatory diseases.

Upstream & downstream products

Upstream raw materials

Downstream products

4-(Benzylthio)-3-nitrobenzaldehyde 4-[(2-Furylmethyl)thio]-3-nitrobenzaldehyde 4-Chloro-3-nitrocinnamic acid 4-(Cyclohexylthio)-3-nitrobenzaldehyde 4-(4-Chlorophenylthio)-3-nitrobenzaldehyde 4-Chloro-3-iodobenzoic acid 4-(4-Methoxy-phenoxy)-3-nitro-benzaldehyde ethyl (2E)-3-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enoate 2-Nitro-biphenyl-4-carbaldehyde

Suppliers100 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]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

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

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Related reactions

75 records

New reaction record

HRID 2897As reactantuspto-grants-1998_03

HRID 92260As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 95973As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 99825As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 120706As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 125636As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 159746As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 160383As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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Basic information