CAS 13036-02-7 1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester (HCID 83065)

Names & identifiers

Preferred name: 1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester
IUPAC: dimethyl 5-hydroxybenzene-1,3-dicarboxylate
English name: Dimethyl 5-hydroxyisophthalate
Molecular formula: C10H10O5
Molecular weight: 210.18

Names & synonyms

Dimethyl 5-hydroxyisophthalate13036-02-71,3-Benzenedicarboxylic acid, 5-hydroxy-, dimethyl ester1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl esterEINECS 235-899-05-Hydroxyisophthalic acid, dimethyl esterDTXSID8065329RefChem:412952DTXCID4033972235-899-0Dimethyl 5-hydroxybenzene-1,3-dicarboxylate5-Hydroxyisophthalic Acid Dimethyl Ester

Show more names

TIMTEC-BB SBB0004915-hydroxyMethylphosphateDimethyl 5-hydroxyisophtalate5-HYDROXY-DIMETHYLISOPHTHALATEDimethyl5-Hydroxyisophthalate>5-HYDROXYISOPHTHALIC ACID DIMETHYLDimethyl 5-hydroxyisophthalate,99%DiMethyl 5-hydroxyisophthalate 98%Dimethyle5-hydroxyisophthalate, 99%

MFCD001343671,3-dimethyl 5-hydroxybenzene-1,3-dicarboxylate5-hydroxyisophthalic acid dimethylesterCS-W008167dimethyl 5-oxidanylbenzene-1,3-dicarboxylatemethyl 5-hydroxy-3-(methoxycarbonyl)benzoate5-Hydroxy-1,3-benzenedicarboxylic Acid 1,3-Dimethyl Ester; 5-Hydroxy-1,3-benzenedicarboxylic Acid Dimethyl Ester; 1-Hydroxy-3,5-bis(methoxycarbonyl)benzene; 3,5-Bis(methoxycarbonyl)phenol; 5-Hydroxyisophthalic Acid Dimethyl Ester; Dimethyl 5-Hydroxy-1,3-benzenedicarboxylatedimethyl 5-hydroxyisophthlate

Database identifiers

CAS: 13036-02-7
PubChem CID: 83065
DTXSID: DTXSID8065329
EC Number: 235-899-0
Nikkaji: J317.772F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 72.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 162 · 162-164 °C (lit.)
Boiling point: 360.6 · 360.6±22.0 °C(Predicted)
Density: 1.284 · 1.284±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Powder and/or Lumps
pka: 8.33 · 8.33±0.10(Predicted)
color: White to light beige
Water Solubility: Soluble in water.
BRN: 2650120 · 2650120
InChI: InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3
InChIKey: DOSDTCPDBPRFHQ-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=CC(O)=CC(C(OC)=O)=C1
LogP: 2.57 · 2.570 (est)
CAS DataBase Reference: 13036 · 13036-02-7(CAS DataBase Reference)
EPA Substance Registry System: 5 · Dimethyl 5-hydroxyisophthalate (13036-02-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29182900 · 29182900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT 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, 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 47 reports by companies from 7 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29182900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-hydroxy-, 1,3-dimethyl ester: ACTIVE

Applications · 2 items

UsesDimethyl 5-Hydroxyisophthalate is a useful synthetic intermediate in the synthesis of N,N-Bis(2,3-dihydroxypropyl)-5-[(N-(2-hydroxyethyl)carbamoyl)methoxy]-2,4,6-triiodoisophthalamide (B426310); a compound related to Ioversol( I737000) which is a nonionic, low osmolality, radiographic contrast agent.

General DescriptionDimethyl 5-hydroxyisophthalate undergoes a base-catalyzed nucleophilic oxirane ring-opening addition reaction with allyl glycidyl ether, to afford 5-substituted derivatives of isophthalic acid. Influence of third component, i.e. a series of 1,ω-alkanediols on the copolymerization reaction of dimethyl 5-hydroxyisophthalate with poly(ethylene glycol) has been studied. Lipase-catalyzed condensation polymerization of dimethyl 5-hydroxyisophthalate with polyethylene glycol is reported.