Basic information
- CAS
533-73-3- Standard SMILES
Oc1ccc(O)c(O)c1- InChIKey
GGNQRNBDZQJCCN-UHFFFAOYSA-N- Molecular formula
- C6H6O3
- Average molar mass
- 126.11 g/mol
- Monoisotopic mass
- 126.03169405
Overview
Benzene-1,2,4-triol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite.
Names & identifiers
- Preferred name
- 1,2,4-Benzenetriol
- IUPAC
- benzene-1,2,4-triol
- English name
- 1,2,4-Benzenetriol
- Molecular formula
- C6H6O3
- Molecular weight
- 126.11
Names & synonyms
1,2,4-BENZENETRIOLBenzene-1,2,4-triol533-73-31,2,4-TrihydroxybenzeneHydroxyhydroquinoneHydroxyquinol4-HydroxycatecholDTXSID3040930IMEXINE OAM173O8B04RDNSC-2818CHEBI:16971
Show more names
1,2,4-BenzentrilPhloroglucinol Impurity 5HHQNSC 2818
RefChem:71511DTXCID1020930208-575-1Oxyhydroquinone2,5-DihydroxyphenolOxyhydrochinonHydroquinone, hydroxy-1,3,4-Trihydroxybenzene
Database identifiers
- CAS
533-73-3- PubChem CID
- 10787
- DTXSID
DTXSID3040930- ChEMBL
CHEMBL3092389- ChEBI
CHEBI:16971- UNII
- 173O8B04RD
- EC Number
- 208-575-1
- Nikkaji
- J6.333I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94.3
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (1,2,4-Trihydroxybenzene) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
Physicochemical properties
- Melting point
- 140 °C · 140 °C (subl.) (lit.)
- Boiling point
- 194.21 °C · 194.21°C (rough estimate)
- Density
- 1.45 g/cm3 · 1.45 g/cm3 (20℃)
- refractive index
- 1.5627 · 1.5627 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Sparingly), Methanol (Slightly)
- form
- Solid
- pka
- 9.58 · 9.58±0.10(Predicted)
- color
- 2 O · Plates from Et2O
- Water Solubility
- freely soluble
- Sensitive
- Air Sensitive
- Merck
- 14 · 14,1073
- BRN
- 2042863 · 2042863
- Stability
- Light Sensitive, Moisture Sensitive
- Cosmetics Ingredients Functions
- HAIR DYEING
- Cosmetic Ingredient Review (CIR)
- 1 · 1,2,4-Benzenetriol (533-73-3)
- InChI
- 1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
- InChIKey
- GGNQRNBDZQJCCN-UHFFFAOYSA-N
- SMILES
- Oc1ccc(O)c(O)c1
- CAS DataBase Reference
- 533 · 533-73-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 173 O8B04RD · 173O8B04RD
- NIST Chemistry Reference
- 1 · 1,2,4-Benzenetriol(533-73-3)
- EPA Substance Registry System
- 1 · 1,2,4-Benzenetriol (533-73-3)
- UNSPSC Code
- 12352104 · 12352104
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 280 · P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-37/38-41-36/37/38-20/21/22
- Safety Statements
- 26 · 26-39-36/37/39-22
- WGK Germany
- 3 · 3
- RTECS
- 4200000 · DC4200000
- Hazard Note
- Irritant/Keep Cold/Air Sensitive
- TSCA
- TSCA listed
- HS Code
- 2907 · 2907 29 00
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Toxicity
- 50 mmol/L · oms-hmn:lym 50 mmol/L CNREA8 45,2471,85
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (92.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 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 CategoriesAcute Tox. 4 (92.3%)
Toxicology
Toxicity Summary
The Expert Panel for Cosmetic Ingredient Safety concluded that 1,2,4-Trihydroxybenzene is safe for use as a hair dye ingredient in the present practices of use and concentration described in this safety assessment.
Safe for use in cosmetics, with qualifications
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DC4200000
- hs_code
- 2907 29 00
- Toxicity
- oms-hmn:lym 50 mmol/L CNREA8 45,2471,85
- risk_code
- 22-37/38-41-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant/Keep Cold/Air Sensitive
- safety_code
- 26-39-36/37/39-22
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H318-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280-P301+P312+P330-P302+P352-P305+P351+P338+P310
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: 1,2,4-Trihydroxybenzene
Use ClassificationCosmetics -> Hair dyeing
General Manufacturing Information1,2,4-Benzenetriol: ACTIVE
Applications
Uses1,2,4-Trihydroxybenzene is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.It is used as a metabolite of benzene.
General Description1,2,4-Benzenetriol is also known as hydroxyhydroquinone. It is an intermediary metabolite of benzene that is present in roasted coffee beans. It is mutagenic and it causes cleaving of DNA single strands by the generation of reactive oxygen species.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
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上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
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武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
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四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
湖北万知化工医药股份有限公司027-84492310 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
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TCI AMERICA800-4238616 · [email protected]
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TCI Europe320-37350700 · [email protected]
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上海将来实业股份有限公司021-61552785 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
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雷丁试剂0510-85629785 18013409632 · [email protected]
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上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
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上海孚一生物科技有限公司+86 (21) 61124340
凯试（上海）科技有限公司021-50135380 · [email protected]
Additional notes
DefinitionChEBI: Benzene-1,2,4-triol is a benzenetriol carrying hydroxy groups at positions 1, 2 and 4. It has a role as a mouse metabolite.
Related reactions
11 records
Compound notes
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