Basic information
- CAS
2835-96-3- Standard SMILES
Cc1cc(N)ccc1O- InChIKey
HDGMAACKJSBLMW-UHFFFAOYSA-N- Molecular formula
- C7H9NO
- Average molar mass
- 123.15 g/mol
- Monoisotopic mass
- 123.06841391
Names & identifiers
- Preferred name
- 5-Amino-2-hydroxytoluene
- IUPAC
- 4-amino-2-methylphenol
- English name
- 4-Amino-2-methylphenol
- Molecular formula
- C7H9NO
- Molecular weight
- 123.15
Names & synonyms
Show more names
Database identifiers
- CAS
2835-96-3- PubChem CID
- 76081
- DTXSID
DTXSID2062662- ChEMBL
CHEMBL3092391- UNII
- CS8D10SY5L
- EC Number
- 220-619-1
- Nikkaji
- J13.764B
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94
Physicochemical properties
- Melting point
- 174 · 174-176 °C(lit.)
- Boiling point
- 229.26 °C · 229.26°C (rough estimate)
- Density
- 1.0877 · 1.0877 (rough estimate)
- refractive index
- 1.5706 · 1.5706 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 10.57 · 10.57±0.18(Predicted)
- color
- White to Gray to Brown
- InChI
- InChI=1S/C7H9NO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,8H2,1H3
- InChIKey
- HDGMAACKJSBLMW-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(N)C=C1C
- CAS DataBase Reference
- 2835 · 2835-96-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 D10SY5L · CS8D10SY5L
- EPA Substance Registry System
- 4 · 4-Amino-o-cresol (2835-96-3)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-41-43-36/37/38
- Safety Statements
- 26 · 26-36/37/39-36
- WGK Germany
- 2 · 2
- TSCA
- TSCA listed
- HS Code
- 2922.29 · 2922.29.1000
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral];H318 (92.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H334 (92.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P304+P340, P305+P354+P338, P317, P330, P342+P316, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Safety data
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 2922.29.1000
- risk_code
- 22-41-43-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37/39-36
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
Upstream & downstream products
Downstream products
Suppliers100 total
Related reactions
Compound notes
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