5-Methoxybenzene-1,3-dicarboxylic acid

HCID 327428
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Substructure searchFind similar structures

Basic information

CAS
46331-50-4
Standard SMILES
COc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey
POSMIIJADZKUPL-UHFFFAOYSA-N
Molecular formula
C9H8O5
Average molar mass
196.16 g/mol
Monoisotopic mass
196.03717336

Overview

structure in first source

Names & identifiers

Preferred name
5-Methoxybenzene-1,3-dicarboxylic acid
IUPAC
5-methoxybenzene-1,3-dicarboxylic acid
English name
5-Methoxyisophthalic acid
Molecular formula
C9H8O5
Molecular weight
196.16

Names & synonyms

5-methoxybenzene-1,3-dicarboxylic acidRefChem:5367345-Methoxyisophthalic acid46331-50-4MFCD002723645-METHOXYISOPHTHALICACID1,3-Benzenedicarboxylic acid, 5-methoxy-5-Methoxy-1,3-benzenedicarboxylic Acid; NSC 302547;5-Methoxy-1,3-benzenedicarboxylic acidNSC302547QL7R44HTD4SCHEMBL39734
Show more names
5-METHOXY-ISOPHATHALIC ACID5-MethoxyisophthalicAcid>5-Methoxyisophthalic acid 97%5-METHOXY-1,3 DICARBOXYLIC ACID
5-Methoxyisophthalic acid, 97%DTXSID30316348POSMIIJADZKUPL-UHFFFAOYSA-NSBB064187AKOS015889999CS-W010604GS-5656NSC-302547

Database identifiers

CAS
46331-50-4
PubChem CID
327428
DTXSID
DTXSID30316348
UNII
QL7R44HTD4
EC Number
677-531-5
Nikkaji
J1.248.927G

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
83.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
14

Physicochemical properties

Melting point
275 · 275-280 °C (lit.)
Boiling point
270 °C · 270 °C
Density
1.416 · 1.416±0.06 g/cm3(Predicted)
storage temp.
Sealed in dry,Room Temperature
solubility
DMSO, Methanol
form
Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
hs_code
29189900
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
24/25

Chemistry & industry

Applications · 3 items

Uses5-Methoxyisophthalic acid (MeO-H2ip) may be used to synthesize [bpp = 1,3-di(4-pyridyl)propane]:5-methoxy bis(4-benzyloxy)phenylisophthalate3,5-bis(4-fluorobenzoyl)phenol[Cd2(MeO-ip)2(bpp)2]n·nH2O[Ni(MeO-ip)(bpp)(H2O)]n·nH2O

Uses5-Methoxyisophthalic Acid is a humic acid degradation product found in soil. 5-Methoxyisophthalic Acid is also used in the synthesis of mesophases formed by several homologs of achiral seven-ring bent-core compounds.

General Description5-Methoxyisophthalic acid can be prepared from its dimethyl analog, via oxidation in the presence of potassium permanganate in pyridine-water.

Upstream & downstream products

Suppliers89 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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