Dimethyl 4-hydroxyisophthalate

HCID 80087
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Basic information

CAS
5985-24-0
Standard SMILES
COC(=O)c1ccc(O)c(C(=O)OC)c1
InChIKey
ALBUJVBOIXVVLS-UHFFFAOYSA-N
Molecular formula
C10H10O5
Average molar mass
210.18 g/mol
Monoisotopic mass
210.05282342

Names & identifiers

Preferred name
Dimethyl 4-hydroxyisophthalate
IUPAC
dimethyl 4-hydroxybenzene-1,3-dicarboxylate
English name
Dimethyl 4-hydroxyisophthalate
Molecular formula
C10H10O5
Molecular weight
210.18

Names & synonyms

Dimethyl 4-hydroxyisophthalate5985-24-04-Hydroxyisophthalic acid dimethyl ester1,3-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl esterUNII-M57C256V9R1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl esterM57C256V9RIsophthalic acid, 4-hydroxy-, dimethyl esterEINECS 227-803-0NSC 109108NSC-109108DTXSID7064075
Show more names
RARECHEM AL BF 0932Miconazole Impurity 8Salicylic Acid Impurity 3Methyl Salicylate Impurity ADiMethyl 4-hydroxysophthalateDimetghyl4-HydroxyisophthalateDimethyl4-Hydroxyisophthalate>Methyl salicylate Related Compound A
METHYL SALICYLATE IMPURITY E [EP IMPURITY]4-HYDROXYISOPHTHALIC ACID DIMETHYL ESTER [MI]METHYL SALICYLATE IMPURITY E (EP IMPURITY)RefChem:134215DTXCID3042718Isophthalic acid, 4-hydroxy-, dimethyl ester (8CI)227-803-04-Hydroxy-isophthalic acid dimethyl ester

Database identifiers

CAS
5985-24-0
PubChem CID
80087
DTXSID
DTXSID7064075
ChEBI
CHEBI:194259
UNII
M57C256V9R
EC Number
227-803-0
Nikkaji
J223.926D

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
72.8 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
4
Heavy atoms
15

Experimental & physicochemical properties

Kovats Retention Index1577

Physicochemical properties

Melting point
97 °C · 97 °C
Boiling point
305 ℃ · 305℃
Density
1.284 · 1.284
Flash point
117 ℃ · 117℃
storage temp.
Sealed in dry,Room Temperature
solubility
Acetonitrile (Slightly), Chloroform (Slightly)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

Safety data

wgk
WGK 3
tsca
TSCA listed
hs_code
2918230000
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzenedicarboxylic acid, 4-hydroxy-, 1,3-dimethyl ester: INACTIVE

Applications

Uses4-Hydroxy-isophthalic Acid Dimethyl Ester (cas# 5985-24-0) is a compound useful in organic synthesis.

Upstream & downstream products

Suppliers100 total

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

Additional notes

DefinitionChEBI: Dimethyl 4-hydroxyisophthalate is a phthalate ester.

Related reactions

17 records
New reaction record

Compound notes

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