1,2,3-Benzenetriol, 5-methyl-

HCID 587790CAS 609-25-6
Substructure searchFind similar structures

Basic information

Standard SMILES
Cc1cc(O)c(O)c(O)c1
InChIKey
NYUABOGYMWADSF-UHFFFAOYSA-N
Molecular formula
C7H8O3
Average molar mass
140.14 g/mol
Monoisotopic mass
140.04734412

Names & identifiers

Preferred name
1,2,3-Benzenetriol, 5-methyl-
IUPAC
5-methylbenzene-1,2,3-triol
English name
5-Methylpyrogallol
Molecular formula
C7H8O3
Molecular weight
140.14

Names & synonyms

609-25-63,4,5-Trihydroxytoluene1,2,3-Benzenetriol, 5-methyl-5-Methyl-1,2,3-benzenetriolDTXSID60209734RefChem:71383DTXCID10132225NYUABOGYMWADSF-UHFFFAOYSA-N5-Methylpyrogallol5-methylbenzene-1,2,3-triolMFCD00017501CHEMBL374735
Show more names
Methylpyrogallol5-Methylpyrogallol >3,4,5-TRIHYDROXYTOLUENE
3,4,5-Trihydroxy-toluolSCHEMBL37235SCHEMBL67584SCHEMBL966455-Methyl-1,2,3-benzenetriol #BDBM50205372AKOS024330553FT67788

Database identifiers

CAS
609-25-6
PubChem CID
587790
DTXSID
DTXSID60209734
ChEMBL
CHEMBL374735
EC Number
678-408-9
Nikkaji
J94.918C

Properties

Computed structural properties

XLogP
1.2
Topological polar surface area
60.7 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
10

Physicochemical properties

Melting point
125 °C · 125 °C
Boiling point
216.62 °C · 216.62°C (rough estimate)
Density
1.2127 · 1.2127 (rough estimate)
refractive index
1.4638 · 1.4638 (estimate)
pka
9.4 · 9.40±0.15(Predicted)
form
powder to crystal

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 Sens. 1 (97.4%)

Safety data

hs_code
2907.29.9000
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319
Precautionary statements
P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses5-Methylpyrogallol has been used in studies such as glyoxalase 1-inhibition activity, and the mechanism of the xanthine oxidase (XO) inhibitory activity of pyrogallol as it is a compound closely related in structure to pyrogallol.

Upstream & downstream products

Suppliers23 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Related reactions

1 records
New reaction record

Linked notes

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