Basic information
- Standard SMILES
Nc1cccc(I)c1- InChIKey
FFCSRWGYGMRBGD-UHFFFAOYSA-N- Molecular formula
- C6H6IN
- Average molar mass
- 219.02 g/mol
- Monoisotopic mass
- 218.95449719
Overview
the 125I cpd used for radiolabeling biotin; structure given in first source
Names & identifiers
- Preferred name
- 3-Iodoaniline
- IUPAC
- 3-iodoaniline
- English name
- 3-Iodoaniline
- Molecular formula
- C6H6IN
- Molecular weight
- 219.02
Names & synonyms
3-IODOANILINE626-01-7Benzenamine, 3-iodo-RefChem:502751210-922-7m-IodoanilineAniline, m-iodo-m-Aminoiodobenzene3-IodobenzenamineMFCD00007781aniline, 3-iodo-EN300-20382
Show more names
3-lodoaniline3-Iodoailinem-iodo-anilinIodoaniline,98%3-Iodoaniline>3-iodobenzenamine3-iodo-benzenamin
EINECS 210-922-7NSC 345453iodoaniline3-iodo-aniline3-iodophenylamine3-Iodo-phenylamine(3-iodo-phenyl)-amine3-Iodoaniline, 98%
Database identifiers
- CAS
626-01-7- PubChem CID
- 12271
- DTXSID
DTXSID4060812- EC Number
- 210-922-7
- Nikkaji
- J55.370K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74.9
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 21 · 21-24 °C (lit.)
- Boiling point
- 145 · 145-146 °C/15 mmHg (lit.)
- Density
- 1.821 g/mL · 1.821 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.682(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C
- form
- liquid (clear)
- pka
- 3.58 · 3.58(at 25℃)
- Specific Gravity
- 1.82 · 1.820
- color
- clear yellow
- Water Solubility
- Insoluble in water.
- Sensitive
- Light Sensitive
- BRN
- 636058 · 636058
- InChI
- 1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
- InChIKey
- FFCSRWGYGMRBGD-UHFFFAOYSA-N
- SMILES
- Nc1cccc(I)c1
- CAS DataBase Reference
- 626 · 626-01-7(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- NIST Chemistry Reference
- 3 · 3-I-C6H4NH2(626-01-7)
- EPA Substance Registry System
- m-Iodoaniline (626-01-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-37/38-36/37/38
- Safety Statements
- 36 · 36/37-36/37/39-26-36
- RIDADR
- 2810 · 2810
- WGK Germany
- 3 · 3
- RTECS
- 3750000 · BY3750000
- F
- 8 · 8
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29214210 · 29214210
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralSkin · Acute Tox. 4 OralSkin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzenamine, 3-iodo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 8
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BY3750000
- ridadr
- 2810
- hs_code
- 29214210
- risk_code
- 20/21/22-37/38-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36/37-36/37/39-26-36
- hazard_class
- 6.1(b)
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H335
- Hazard Classifications
- Acute Tox. 4 OralSkin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 3-iodo-: INACTIVE
Applications
Uses3-Iodoanilineis used as Anilines, Aromatic Amines and Nitro Compounds.
Upstream & downstream products
Upstream raw materials
Downstream products
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