4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid

HCID 10859633
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
60547-92-4
Standard SMILES
COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIKey
VTHHRADLOLKTLD-UHFFFAOYSA-N
Molecular formula
C15H13NO6
Average molar mass
303.27 g/mol
Monoisotopic mass
303.07428714

Names & identifiers

Preferred name
4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid
IUPAC
5-methoxy-2-nitro-4-phenylmethoxybenzoic acid
English name
4-Benzyloxy-5-methoxy-2-nitro-benzoic acid
Molecular formula
C15H13NO6
Molecular weight
303.27

Names & synonyms

60547-92-44-(Benzyloxy)-5-methoxy-2-nitrobenzoic acidDTXSID60446208RefChem:97346DTXCID60397029629-954-1VTHHRADLOLKTLD-UHFFFAOYSA-N4-Benzyloxy-5-methoxy-2-nitro-benzoic acidMFCD04114356Benzoic acid, 5-methoxy-2-nitro-4-(phenylmethoxy)-4-Benzyloxy-5-methoxy-2-nitrobenzoic acid5-methoxy-2-nitro-4-phenylmethoxybenzoic acid
Show more names
2-(Benzyloxy)-5-carboxy-4-nitroansole4-Benzyloxy-3-Methoxy-6-nitrobenzoic acid2-Nitro-4-(benzyloxy)-5-methoxybenzoic acid5-Methoxy-2-nitro-4-(phenylMethyloxy)benzoic acid2-(Benzyloxy)-5-carboxy-4-nitroansole, 5-(Benzyloxy)-2-carboxy-4-methoxynitroben2-(Benzyloxy)-5-carboxy-4-nitroansole, 5-(Benzyloxy)-2-carboxy-4-methoxynitrobenzene
2-nit2-nitro-4-benzyloxy-5-methoxy-benzoic acidSCHEMBL159283KCA54792GEO-02560AKOS009461710AB18132CS-W019192

Database identifiers

CAS
60547-92-4
PubChem CID
10859633
DTXSID
DTXSID60446208
EC Number
629-954-1
Nikkaji
J282.221K

Properties

Computed structural properties

XLogP
2.7
Topological polar surface area
102 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
22

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point
192 °C · 192 °C
Boiling point
504.4 · 504.4±50.0 °C(Predicted)
Density
1.362 · 1.362±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
pka
2.34 · 2.34±0.25(Predicted)
Appearance
White to off-white Solid

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code
2921490090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H335
Precautionary statements
P271-P280

Chemistry & industry

Applications

Uses4-(Benzyloxy)-5-methoxy-2-nitrobenzoic Acid is a reagent used in the preparation of benzodiazepine-based β-glucoside prodrugs for use in cancer chemotherapy.

Upstream & downstream products

Suppliers91 total

杭州创引化工科技有限公司0571-87086220 13516718938 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

Loading…