Basic information
- Standard SMILES
Cc1cc([N+](=O)[O-])ccc1O- InChIKey
KDQPMQNHVQVVMR-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
Names & identifiers
- Preferred name
- 2-Methyl-4-nitrophenol
- IUPAC
- 2-methyl-4-nitrophenol
- English name
- 2-Methyl-4-nitrophenol
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
2-METHYL-4-NITROPHENOL99-53-64-Nitro-o-cresolPhenol, 2-methyl-4-nitro-2-Hydroxy-5-nitrotoluenep-Nitro-o-cresolo-Cresol, 4-nitro-4-Nitro-2-methylphenolNSC 1022EINECS 202-763-7UNII-105DL35HIBBRN 1365535
Show more names
2-METHYL-4-NITROPHENOL (4-NITRO-O-CRESOL)4-nitro-o-creso4-NITRO-2-CRESOL4-NITRO-0-CRESOL4-Nitro-o-cresol>2-METHYL-4-NITROPHEN4-Nitro-o-cresol (OH=1)
105DL35HIB1-hydroxy-2-methyl-4-nitrobenzeneNSC-1022DTXSID40738894-06-00-02011 (Beilstein Handbook Reference)RefChem:88138DTXCID0049107Phenol, 2-methyl-4-nitro-(9CI)
Database identifiers
- CAS
99-53-6- PubChem CID
- 7442
- DTXSID
DTXSID4073889- ChEMBL
CHEMBL107610- UNII
- 105DL35HIB
- EC Number
- 202-763-7
- Nikkaji
- J67.717E
Properties
Computed structural properties
- XLogP
- 1.2
- 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
Experimental & physicochemical properties
Kovats Retention Index
1588；1571
1644；1665
Physicochemical properties
- Melting point
- 93 · 93-98 °C(lit.)
- Boiling point
- 266.03 °C · 266.03°C (rough estimate)
- Density
- 1.2744 · 1.2744 (estimate)
- refractive index
- 1.5744 · 1.5744 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Solid
- pka
- 7.43 · 7.43±0.22(Predicted)
- color
- Off-White
- InChI
- InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3
- InChIKey
- KDQPMQNHVQVVMR-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C([N+]([O-])=O)C=C1C
- CAS DataBase Reference
- 99 · 99-53-6(CAS DataBase Reference)
- FDA UNII
- 105 DL35HIB · 105DL35HIB
- EPA Substance Registry System
- 2 · Phenol, 2-methyl-4-nitro- (99-53-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2446 · UN 2446 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 2700000 · GP2700000
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 2908990000 · 2908990000
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 oral · LD50 oral(mouse) 390 mg/kg
- 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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 40 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- GP2700000
- ridadr
- UN 2446 6.1/PG 3
- hs_code
- 2908990000
- Toxicity
- LD50 oral(mouse) 390 mg/kg
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- 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-H315-H319-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Methyl-4-nitrophenol is suitable as a target compound in the study on measurement of methylnitrophenol concentrations and stable isotope ratios in the atmospheric particulate matter and as an internal standard in the determination of monoaromatic nitro compounds in atmospheric aerosols using high performance liquid chromatography electrospray tandem mass spectrometry (HPLC/ESI-MS/MS) method.It may be used as starting material in the synthesis of 2-bromo-4-nitro-6-methylphenol.
General Description2-Methyl-4-nitrophenol is a nitrophenol derivative. The study of its crystal structure reveals the molecule to be nearly planar. Its synthesis has been reported. FT-IR and FT-Raman spectra and molecular modeling of 2-methyl-4-nitrophenol have been analyzed. It is reported to be one of the compounds in diesel exhaust particles (DEP) that shows potential vasodilatation activity in rats. Its reduction catalyzed by porous carbon-encapsulated gold nanoparticles has been investigated.
Preparation methods
Preparation2-methyl-4-nitrophenol is prepared by the reaction of 2-methyl-4-nitroaniline with sodium hydroxide and hydrochloric acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
济南春和景明医药技术有限公司0531-88566150 15275186862
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
安徽合诺生物科技有限公司0555-2761852
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Syntechem Co.,Ltd[email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海颖心实验室设备有限公司021-59178156 17002132182 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
广东云星生物技术有限公司0751-18902340975/189023400307 18902340307 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海京福生物科技有限公司0598-5859955 13313739955 · [email protected]
上海厚博生物科技有限公司+21-18501659228 18501659228
金克隆（北京）生物技术有限公司400-910-1997 15330005590 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
Shanghai Witofly Chemical Co.,Ltd[email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
天津安浩生物科技有限公司[email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海堃睿化工科技有限公司+86-021-50935922
阜新清稷升科技有限公司15940530539 15396717197 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
Related reactions
50 records
Linked notes
Loading…