Basic information
- CAS
16452-01-0- Standard SMILES
COc1cc(N)ccc1C- InChIKey
ONADZNBSLRAJFW-UHFFFAOYSA-N- Molecular formula
- C8H11NO
- Average molar mass
- 137.18 g/mol
- Monoisotopic mass
- 137.08406397
Overview
O-cresidine is a brown chunky solid. (NTP, 1992)
Names & identifiers
- Preferred name
- 3-Methoxy-4-methylaniline
- IUPAC
- 3-methoxy-4-methylaniline
- English name
- 3-Methoxy-4-methylaniline
- Molecular formula
- C8H11NO
- Molecular weight
- 137.18
Names & synonyms
Show more names
Database identifiers
- CAS
16452-01-0- PubChem CID
- 27882
- DTXSID
DTXSID9024855- ChEMBL
CHEMBL3188424- UNII
- V82SCC5X3Q
- EC Number
- 240-500-8
- Nikkaji
- J141.483F
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 35.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 105
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 57 · 57-59 °C
- Boiling point
- 252.03 °C · 252.03°C (rough estimate)
- Density
- 1.063 · 1.0630 (rough estimate)
- refractive index
- 1.5647 · 1.5647 (estimate)
- Flash point
- 113 ℃ · >113℃
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Solid
- pka
- 4.61 · 4.61±0.10(Predicted)
- color
- Brown
- Water Solubility
- Insoluble in water.
- InChI
- 1S/C8H11NO/c1-6-3-4-7(9)5-8(6)10-2/h3-5H,9H2,1-2H3
- InChIKey
- ONADZNBSLRAJFW-UHFFFAOYSA-N
- SMILES
- COc1cc(N)ccc1C
- CAS DataBase Reference
- 16452 · 16452-01-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 82 SCC5X3Q · V82SCC5X3Q
- EPA Substance Registry System
- 3 · 3-Methoxy-4-methylaniline (16452-01-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
- target organs
- Respiratory system
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-37/39
- RIDADR
- 2811 · UN2811
- WGK Germany
- 3 · 3
- RTECS
- 888000 · CY0888000
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2922500090 · 2922500090
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Reactivity Profile
O-CRESIDINE neutralizes acids in weakly exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. May generate hydrogen, a flammable gas, in combination with strong reducing agents such as hydrides. Reacts with oxidizing agents (NTP, 1992).
Safety & protection
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Safety data
- wgk
- 3
- rtecs
- CY0888000
- ridadr
- UN2811
- hs_code
- 2922500090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- hazard_class
- 6.1
- Storage Class
- 13 - Non Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
Chemistry & industry
Applications
Uses3-Methoxy-4-methylaniline, afforded by an electrophilic substitution, using the 2-methoxy-substituted iron complex sail followed by oxidative cyclization with concomitant aromation of the resulting iron complex. It is used to produce 8-methoxy-7-methylalloxazine. This reaction will need solvent ethanol, H2O
General DescriptionBrown chunky solid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers91 total
Related reactions
Compound notes
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