Basic information
- CAS
5460-31-1- Standard SMILES
Cc1c(O)cccc1[N+](=O)[O-]- InChIKey
GAKLFAZBKQGUBO-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259308
Names & identifiers
- Preferred name
- 2-Methyl-3-nitrophenol
- IUPAC
- 2-methyl-3-nitrophenol
- English name
- 2-Methyl-3-nitrophenol
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
2-Methyl-3-nitrophenol5460-31-13-Nitro-o-cresol2-Hydroxy-6-nitrotoluenePhenol, 2-methyl-3-nitro-2-methyl-3-nitro-phenol3-nitro-2-methylphenolXL5HG597X2NSC-25009DTXSID00203034NSC 25009RefChem:88089
Show more names
3-Nitro-o-kresolBUTTPARK 52\11-30TIMTEC-BB SBB0084853-Nitro-o-cresol>2-METHYL-3-NITROPHENOL2-Methyl-3-nitrophenyl3-Nitro-o-cresol (OH=1)
DTXCID00125525GAKLFAZBKQGUBO-UHFFFAOYSA-NInChI=1/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1HMFCD000072416-Hydroxy-2-nitrotolueneNSC25009EINECS 226-739-0NITROCRESOL
Database identifiers
- CAS
5460-31-1- PubChem CID
- 79579
- DTXSID
DTXSID00203034- UNII
- XL5HG597X2
- EC Number
- 226-739-0
- Nikkaji
- J13.517H
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Melting point
- 146 · 146-148 °C (lit.)
- Boiling point
- 147 · 147.0-152.0°C
- Density
- 1.2744 · 1.2744 (estimate)
- refractive index
- 1.5744 · 1.5744 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- 95 % · 95% ethanol: soluble50mg/mL
- pka
- 9.11 · 9.11±0.25(Predicted)
- form
- powder to crystal
- color
- Light yellow to Brown to Dark green
- BRN
- 1946057 · 1946057
- InChI
- InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3
- InChIKey
- GAKLFAZBKQGUBO-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=CC([N+]([O-])=O)=C1C
- CAS DataBase Reference
- 5460 · 5460-31-1(CAS DataBase Reference)
- FDA UNII
- 5 HG597X2 · XL5HG597X2
- NIST Chemistry Reference
- 3 · 3-Nitro-o-cresol(5460-31-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37-36/37/39-36-24/25
- RIDADR
- 2446 · UN 2446 6.1/PG 3
- WGK Germany
- 3 · 3
- F
- 10 · 10
- Hazard Note
- Harmful
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29089000 · 29089000
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (93.8%)
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 2446 6.1/PG 3
- hs_code
- 29089000
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful
- safety_code
- 26-36/37-36/37/39-36-24/25
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Uses2-Methyl-3-nitrophenol was used as internal standard to develop a method for measurement of stable isotope ratio of methylnitrophenols in atmospheric particulate matter.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Related reactions
28 records
Compound notes
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