Basic information
- Standard SMILES
Cc1cccc(O)c1O- InChIKey
PGSWEKYNAOWQDF-UHFFFAOYSA-N- Molecular formula
- C7H8O2
- Average molar mass
- 124.14 g/mol
- Monoisotopic mass
- 124.05242949
Names & identifiers
- Preferred name
- 3-Methylcatechol
- IUPAC
- 3-methylbenzene-1,2-diol
- English name
- 3-Methylcatechol
- Molecular formula
- C7H8O2
- Molecular weight
- 124.14
Names & synonyms
3-methylcatechol3-methylbenzene-1,2-diol488-17-52,3-dihydroxytoluene1,2-Benzenediol, 3-methyl-1,2-Dihydroxy-3-methylbenzene2,3-Toluenediol3-Methyl-1,2-dihydroxybenzene0HUZ4Q9R8CCHEBI:18404NSC-66523RefChem:25867
Show more names
NSC 66523-d32,3-Toluenediol-d3METHYLCATECHOL, 3-3-Methylcatechol-d33-Methylcatechol>
207-672-63-Methylpyrocatechol3-Methyl-1,2-benzenediolDihydroxytoluenePyrocatechol, 3-methyl-Catechol, 3-methyl-3-METHYL-BENZENE-1,2-DIOLMFCD00016435
Database identifiers
- CAS
488-17-5- PubChem CID
- 340
- DTXSID
DTXSID9060071- ChEMBL
CHEMBL1173328- ChEBI
CHEBI:18404- UNII
- 0HUZ4Q9R8C
- EC Number
- 207-672-6
- Nikkaji
- J46.544E
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 92
Experimental & physicochemical properties
Boiling Point241
Melting Point68
Kovats Retention Index
1263；1268.8；1263.5
2627
Physicochemical properties
- Melting point
- 65 · 65-68 °C(lit.)
- Boiling point
- 241 °C · 241 °C(lit.)
- Density
- 1.1006 · 1.1006 (rough estimate)
- refractive index
- 1.5286 · 1.5286 (estimate)
- Flash point
- 140 °C · 140 °C
- storage temp.
- 2 · 2-8°C
- solubility
- Acetonitrile (Slightly), Benzene (Slightly), Chloroform (Slightly)
- form
- Solid
- pka
- 9.91 · 9.91±0.10(Predicted)
- color
- Grey
- Water Solubility
- soluble
- BRN
- 774602 · 774602
- Henry's Law Constant
- 8.1 · 8.1×103 mol/(m3Pa) at 25℃, Wang et al. (2017)
- InChI
- 1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
- InChIKey
- PGSWEKYNAOWQDF-UHFFFAOYSA-N
- SMILES
- Cc1cccc(O)c1O
- LogP
- 1.34 · 1.340 (est)
- CAS DataBase Reference
- 488 · 488-17-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 0 HUZ4Q9R8C · 0HUZ4Q9R8C
- NIST Chemistry Reference
- 1 · 1,2-Benzenediol, 3-methyl-(488-17-5)
- EPA Substance Registry System
- 1 · 1,2-Benzenediol, 3-methyl- (488-17-5)
- 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 · 26-37/39
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 1910000 · UX1910000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29072990 · 29072990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (18.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (16.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (14.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 48 reports by companies from 7 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
Regulatory Information1,2-Benzenediol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (18.8%)；Acute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (97.9%)；Acute Tox. 4 (14.6%)；STOT SE 3 (97.9%)
Regulatory information
Regulatory Information1,2-Benzenediol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UX1910000
- ridadr
- 2811
- hs_code
- 29072990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- 6.1(b)
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Benzenediol, 3-methyl-: ACTIVE
Applications
UsesA novel enzyme inhibitor agent
UsesUsed in organic synthesis. Used for the synthesis of antibacterial agent, antioxidants, As a polymer inhibitor, stabilizer, flavors.
Upstream & downstream products
Downstream products
Suppliers50 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]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Syntechem Co.,Ltd[email protected]
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阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
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石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
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郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
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上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
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]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [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]
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常州天瑞医药科技有限公司0519-85386832 13382812559 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Additional notes
DefinitionChEBI: A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.
Related reactions
29 records
Linked notes
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