Basic information
- Standard SMILES
CC(C)c1cccc(N)c1- InChIKey
XCCNRBCNYGWTQX-UHFFFAOYSA-N- Molecular formula
- C9H13N
- Average molar mass
- 135.21 g/mol
- Monoisotopic mass
- 135.10479942
Names & identifiers
- Preferred name
- 3-Isopropylaniline
- IUPAC
- 3-propan-2-ylaniline
- English name
- 3-Isopropylaniline
- Molecular formula
- C9H13N
- Molecular weight
- 135.21
Names & synonyms
3-Isopropylaniline5369-16-4DTXSID50332545RefChem:502867DTXCID40283638611-035-13-Aminocumenem-Isopropylaniline3-propan-2-ylaniline3-(propan-2-yl)anilinem-CumidineBenzenamine, 3-(1-methylethyl)-
Show more names
3-Isopyropyl aniline3-Isopropylaniline>3-Isopropylphenylaminemeta-iso-propyl aniline3-ISOPROPYLANILINE, 98+%3-Aminocumene m-Cumidine
MFCD00092918m-Aminocumene3-(1-METHYLETHYL)ANILINE3-Isopropylaniline, AldrichCPRSTR09900AKOS000121419SY005822I0433
Database identifiers
- CAS
5369-16-4- PubChem CID
- 458679
- DTXSID
DTXSID50332545- EC Number
- 611-035-1
- Nikkaji
- J383.012H
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 98.9
Physicochemical properties
- Boiling point
- 101 · 101-103/15mm
- Density
- 0 · 0,96 g/cm3
- refractive index
- 1.5445 · 1.5445 (589.3 nm 20℃)
- Flash point
- 102 °C · 102°C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Water Solubility
- Practically insoluble in water
- form
- clear liquid
- pka
- 4.67 · 4.67±0.10(Predicted)
- color
- Colorless to Light orange to Yellow
- Specific Gravity
- 0.96 · 0.96
- Sensitive
- Air Sensitive
- InChI
- 1S/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3
- InChIKey
- XCCNRBCNYGWTQX-UHFFFAOYSA-N
- SMILES
- CC(C)c1cccc(N)c1
- CAS DataBase Reference
- 5369 · 5369-16-4(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 271 · P271-P280
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-52-22
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 3 · WGK 3
- Hazard Note
- Irritant
- HS Code
- 2921420090 · 2921420090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralAquatic · Acute Tox. 4 OralAquatic Chronic 3
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 90.2% (37 of 41) of all reports.
Not Classified
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- hs_code
- 2921420090
- risk_code
- 36/37/38-52-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3
- Precautionary statements
- P271-P280
Chemistry & industry
Applications
Uses3-Isopropylaniline is an organic intermediate component used in the preparation of biomolecular inhibitors.
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
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上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
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Changzhou Fullone Chemical Co., Ltd.+86-13328197671 +86-13861172460 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
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Related reactions
85 records
Linked notes
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