Basic information
- Standard SMILES
COc1cc(N)cc(OC)c1OC- InChIKey
XEFRNCLPPFDWAC-UHFFFAOYSA-N- Molecular formula
- C9H13NO3
- Average molar mass
- 183.2 g/mol
- Monoisotopic mass
- 183.08954328
Names & identifiers
- Preferred name
- 3,4,5-Trimethoxyaniline
- IUPAC
- 3,4,5-trimethoxyaniline
- English name
- 3,4,5-Trimethoxyaniline
- Molecular formula
- C9H13NO3
- Molecular weight
- 183.2
Names & synonyms
3,4,5-TRIMETHOXYANILINE24313-88-0Benzenamine, 3,4,5-trimethoxy-Aniline, 3,4,5-trimethoxy-EINECS 246-154-4NSC 37006AI3-52691DTXSID8066979RefChem:90930DTXCID7037058246-154-4InChI=1/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H
Show more names
3,4,5-Trimethoxy3,4,5-trimethoxy-benzenaminTriMethoxyaniline5-Trimethoxyaniline3,4,5-TrimethoxyaniL4,5-Trimethoxyaniline3,4,5-TRIMOTHOXYANILINE
XEFRNCLPPFDWAC-UHFFFAOYSA-N3,4,5-trimethoxybenzenamine3,4,5-trimethoxy aniline3,4,5-trimethoxyphenylamineMFCD000083933,4,5-trimethoxy-phenylamine3,4,5-tris(methyloxy)aniline[3,4,5-tris(methyloxy)phenyl]amine
Database identifiers
- CAS
24313-88-0- PubChem CID
- 32285
- DTXSID
DTXSID8066979- ChEMBL
CHEMBL3814177- UNII
- WJM47ZMQ5S
- EC Number
- 246-154-4
- Nikkaji
- J60.138A
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 53.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 140
Physicochemical properties
- Melting point
- 110 · 110-113 °C (lit.)
- Boiling point
- 316.88 °C · 316.88°C (rough estimate)
- Density
- 1.1967 · 1.1967 (rough estimate)
- refractive index
- 1.476 · 1.4760 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 4.35 · 4.35±0.10(Predicted)
- form
- Powder
- color
- Off-white to beige-brown, gray, or pink
- BRN
- 642919 · 642919
- InChI
- InChI=1S/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H3
- InChIKey
- XEFRNCLPPFDWAC-UHFFFAOYSA-N
- SMILES
- C1(N)=CC(OC)=C(OC)C(OC)=C1
- CAS DataBase Reference
- 24313 · 24313-88-0(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · 3,4,5-Trimethoxyaniline (24313-88-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P304+P340+P312
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 37 · 37/38-36/37/38-20/21/22
- Safety Statements
- 22 · 22-24/25-37/39-26-24-36
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29222900 · 29222900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 STOT · Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (14.3%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 29222900
- risk_code
- 37/38-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Harmful
- safety_code
- 22-24/25-37/39-26-24-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H335
- REACH Registrations
- Active
- Hazard Classifications
- Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P304+P340+P312
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3,4,5-trimethoxy-: INACTIVE
Applications
Uses3,4,5-Trimethoxyaniline is a tri-substituted aniline derivative with sympatholytic activity. It is used in the preparation of a novel class of anticancer agents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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]
常州佳德医药科技有限公司18006124028
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
常熟市海天医药原料有限公司13913622609
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
苏州艾缇克药物化学有限公司0512-68323967 18015559028 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
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Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
苏州莱克施德药业有限公司0512-63970158-603 18018108880 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
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江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
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安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
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南京恩德萨生物科技有限公司025-58862853 18915922038 · [email protected]
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上海有吉医药化工有限公司021-50689757 15618953996 · [email protected]
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Related reactions
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