Basic information
- Standard SMILES
Oc1cccc(Nc2ccccc2)c1- InChIKey
NDACNGSDAFKTGE-UHFFFAOYSA-N- Molecular formula
- C12H11NO
- Average molar mass
- 185.22 g/mol
- Monoisotopic mass
- 185.08406397
Names & identifiers
- Preferred name
- 3-Hydroxy-N-phenylaniline
- IUPAC
- 3-anilinophenol
- English name
- 3-Hydroxydiphenylamine
- Molecular formula
- C12H11NO
- Molecular weight
- 185.22
Names & synonyms
Show more names
Database identifiers
- CAS
101-18-8- PubChem CID
- 7546
- DTXSID
DTXSID1025431- ChEMBL
CHEMBL1523215- ChEBI
CHEBI:188941- UNII
- E39Q946GO3
- EC Number
- 202-923-6、689-700-0
- Nikkaji
- J94.838A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 166
Experimental & physicochemical properties
Physicochemical properties
- Melting point
- 81 · 81-82°C
- Boiling point
- 340 °C · 340°C
- Density
- 1.0936 · 1.0936 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 340 °C · 340°C
- storage temp.
- 2 · 2-8°C
- pka
- 9.74 · 9.74±0.10(Predicted)
- form
- Powder
- color
- Brown
- Water Solubility
- 0.1 g/100 · <0.1 g/100 mL at 22.5 ºC
- BRN
- 2092957 · 2092957
- CAS DataBase Reference
- 101 · 101-18-8(CAS DataBase Reference)
- FDA UNII
- 39 Q946GO3 · E39Q946GO3
- NIST Chemistry Reference
- 3 · 3-Hydroxydiphenylamine(101-18-8)
- EPA Substance Registry System
- 3 · 3-Hydroxy-N-phenylaniline (101-18-8)
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H301-H335
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- RIDADR
- 2811 · 2811
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2922290090 · 2922290090
- REACH Registrations
- Active
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (71.1%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (30.9%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (69.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (30.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (98.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H411 (68.4%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 152 reports by companies from 8 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
Regulatory Information
Chemical: Phenol, 3-(phenylamino)-;Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.
Status: Active Update: 27-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18911
Health Hazards
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;Highly toxic, may be fatal if inhaled, ingested or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)
Reactivity Profile
Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides.
Hazard Classes and Categories
Acute Tox. 4 (71.1%);Skin Irrit. 2 (30.9%);Eye Dam. 1 (69.1%);Eye Irrit. 2 (30.9%);STOT SE 3 (98.7%);Aquatic Chronic 2 (68.4%)
Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (100%)
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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol 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 alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Isolation and Evacuation
Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Regulatory information
Regulatory Information
Chemical: Phenol, 3-(phenylamino)-;Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.
Status: Active Update: 27-01-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18911
Safety data
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 2922290090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xi,C
- safety_code
- 26-37/39
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H315-H319-H301-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
Applications
Uses3-Hydroxydiphenylamine is used as an intermediate in dyes, pharmaceuticals, and rubber additives.
General DescriptionBeige powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
DefinitionChEBI: 3-hydroxydiphenylamine is a substituted aniline.
Related reactions
Linked notes
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