CAS 4457-32-3 4-Nitrobenzyl chloroformate (HCID 78205)

Names & identifiers

Preferred name: 4-Nitrobenzyl chloroformate
IUPAC: (4-nitrophenyl)methyl carbonochloridate
English name: 4-Nitrobenzyl chloroformate
Molecular formula: C8H6ClNO4
Molecular weight: 215.59

Names & synonyms

4-Nitrobenzyl chloroformate4457-32-3Carbonochloridic acid, (4-nitrophenyl)methyl ester(4-nitrophenyl)methyl carbonochloridatep-Nitrobenzyl chloroformate4-Nitrobenzyloxycarbonyl chlorideDG2GS0JJV0EINECS 224-708-6DTXSID6063482RefChem:525942DTXCID4040341224-708-6

Show more names

PNZ-ClPNBCFP-NitrobenzylAcid-p-benzylNitrobenzyl chloroforMatNitrobenzyl chloroformate

4-Nitrobenzyl carbonochloridate4-NitrocarbobenzoxychlorideChloroformic Acid 4-Nitrobenzyl Ester(4-nitrophenyl)methyl chloroformateChloroformic acid p-nitrobenzyl esterMFCD00007375p-Nitrobenzyloxycarbonyl chloride4-Nitrobenzyl Chlorocarbonate

Database identifiers

CAS: 4457-32-3
PubChem CID: 78205
DTXSID: DTXSID6063482
UNII: DG2GS0JJV0
EC Number: 224-708-6
Nikkaji: J205.847B

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 220

Physicochemical properties

Melting point: 32 · 32-34 °C(lit.)
Boiling point: 230 °C · 230°C 10mm
Density: 1.4928 · 1.4928 (rough estimate)
refractive index: 1.552 · 1.552-1.556
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Acetonitrile (Slightly), Chloroform (Slightly)
form: powder to crystal
color: White to Light yellow
Sensitive: Moisture Sensitive
BRN: 912446 · 912446
Stability: Stable, but moisture-sensitive. May develop pressure in storage. Incompatible with moisture, strong bases, alcohols, amines, acids.
Major Application: peptide synthesis
InChI: 1S/C8H6ClNO4/c9-8(11)14-5-6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
InChIKey: MHSGOABISYIYKP-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(COC(Cl)=O)cc1
CAS DataBase Reference: 4457 · 4457-32-3(CAS DataBase Reference)
FDA UNII: 2 GS0JJV0 · DG2GS0JJV0
NIST Chemistry Reference: Carbonochloridic acid, (4-nitrophenyl)methyl ester(4457-32-3)
EPA Substance Registry System: Carbonochloridic acid, (4-nitrophenyl)methyl ester (4457-32-3)
UNSPSC Code: 12352101 · 12352101
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H335
Precautionary statements: 261 · P261-P271-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C,T
Risk Statements: 34 · 34-37-23/24/25-36/37
Safety Statements: 26 · 26-36/37/39-45-38-28A-27
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 3 · 3-4.9
Hazard Note: Corrosive/Toxic/Moisture Sensitive
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29159000 · 29159000
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1BSTOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, 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.

Hazard information

Regulatory InformationStatus: Active Update: 07-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27222

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 3-4.9
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29159000
risk_code: 34-37-23/24/25-36/37
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,T
hazard_note: Corrosive/Toxic/Moisture Sensitive
safety_code: 26-36/37/39-45-38-28A-27
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
target organs: Respiratory system
Hazard statements: H314-H335
REACH Registrations: Active
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3
Precautionary statements: P261-P271-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCarbonochloridic acid, (4-nitrophenyl)methyl ester: INACTIVE

Applications

Uses4-Nitrobenzyl Chloroformate is used in the preparation of prodrugs of cytotoxic acridines used in conjunction with enzyme prodrugs which counter carcinoma cells.