Basic information
- CAS
35944-64-0- Standard SMILES
Cc1ccc(N)cc1I- InChIKey
RRUDMHNAMZFNEK-UHFFFAOYSA-N- Molecular formula
- C7H8IN
- Average molar mass
- 233.05 g/mol
- Monoisotopic mass
- 232.97014726
Names & identifiers
- Preferred name
- 3-Iodo-p-toluidine
- IUPAC
- 3-iodo-4-methylaniline
- English name
- 3-Iodo-4-methylaniline
- Molecular formula
- C7H8IN
- Molecular weight
- 233.05
Names & synonyms
3-Iodo-p-toluidine3-iodo-4-methylbenzenamineRefChem:502750252-803-23-Iodo-4-methylaniline35944-64-0Benzenamine, 3-iodo-4-methyl-MFCD000478434-AMINO-2-IODOTOLUENEp-Toluidine, 3-iodo-BRN 23535673-iodo-4-methyl-aniline
Show more names
3-iodo-p-toluidin3-IODO-PARA-TOLUIDINE2-Iodine-4-aminotoluene3-Iodo-4-methylaniline>3-Iodo-4-methylaniline 97%
EINECS 252-803-2Benzenamine, 3-iodo-4-methyl- (9CI)2-12-00-00533 (Beilstein Handbook Reference)EN300-174183-iodo-4-methyl-phenylamine3-iodo-4-methylphenylamine3-iodo-4-methyl aniline3-Iodo-4-methylphenyl amine
Database identifiers
- CAS
35944-64-0- PubChem CID
- 118889
- DTXSID
DTXSID20189503- EC Number
- 252-803-2
- Nikkaji
- J48.082G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94.9
Physicochemical properties
- Melting point
- 37 · 37-41 °C (lit.)
- Boiling point
- 289.4 · 289.4±28.0 °C(Predicted)
- Density
- 1.791 · 1.791±0.06 g/cm3(Predicted)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- powder to lump
- pka
- 4.07 · 4.07±0.10(Predicted)
- color
- White to Amber to Dark green
- Water Solubility
- Insoluble in water.
- Sensitive
- Light Sensitive
- BRN
- 2353567 · 2353567
- InChI
- 1S/C7H8IN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
- InChIKey
- RRUDMHNAMZFNEK-UHFFFAOYSA-N
- SMILES
- Cc1ccc(N)cc1I
- CAS DataBase Reference
- 35944 · 35944-64-0(CAS DataBase Reference)
- UNSPSC Code
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (89.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- XU7700000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 2921420090
- risk_code
- 25-41-43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301-H317-H318
Chemistry & industry
Applications
Uses3-Iodo-4-methylaniline is used as fine chemicals, pharmaceutical intermediates. 2-[((3-iodo-4-methyl)phenylimino)methyl]-5-nitrothiophene was derived from 5-nitro-2-thiophene-carboxaldehyde and 3-iodo-4-methylaniline. 1-(3-iodo-4-methylphenyl)-3-tert-butyl-2H-aminopyrazole (5), prepared from 3-iodo-4-methylaniline.
Upstream & downstream products
Upstream raw materials
Suppliers99 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]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海衡新化工科技有限公司
Related reactions
73 records
Compound notes
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