Basic information
- Standard SMILES
Cc1cccc(O)c1[N+](=O)[O-]- InChIKey
QIORDSKCCHRSSD-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259308
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Methyl-2-nitrophenol
- IUPAC
- 3-methyl-2-nitrophenol
- English name
- 3-Methyl-2-nitrophenol
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
3-METHYL-2-NITROPHENOL4920-77-82-Nitro-m-cresolPhenol, 3-methyl-2-nitro-m-Cresol, 2-nitro-I4QBB2L3C0NSC-41206DTXSID90197716RefChem:94736DTXCID50120207225-546-92-Nitro-3-methylphenol
Show more names
2-METHYL-6-NITROPHENOLWNR BQ F1Nitrocresol2-Nitro-m-kresol2-Nitro-m-cresol>3-Methyl-2-nitrophen
MFCD000071253-methyl-2-nitro-phenol2-Nitro-3-hydroxytoluene3-Hydroxy-2-nitrotoluene2-Nitro-3-cresol2-HYDROXY-6-METHYLNITROBENZENE2-hydroxy-6-methyl-nitrobenzeneUNII-I4QBB2L3C0
Database identifiers
- CAS
4920-77-8- PubChem CID
- 21026
- DTXSID
DTXSID90197716- UNII
- I4QBB2L3C0
- EC Number
- 225-546-9
- Nikkaji
- J2.222E
Properties
Computed structural properties
- XLogP
- 2.3
- 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
SpringerMaterials PropertiesBoiling point
LogP2.29
Physicochemical properties
- Melting point
- 35 · 35-39 °C (lit.)
- Boiling point
- 106 · 106-108 °C/9.5 mmHg (lit.)
- Density
- 1.2744 · 1.2744 (estimate)
- refractive index
- 1.5744 · 1.5744 (estimate)
- Flash point
- 225 °F · 225 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), Dichloromethane, Methanol (Slightly)
- form
- Solid
- pka
- 7 · 7.00±0.10(Predicted)
- color
- Light Yellow to Yellow
- BRN
- 2047479 · 2047479
- Henry's Law Constant
- 3.2 · 3.2×100 mol/(m3Pa) at 25℃, Tremp et al. (1993)
- Stability
- Volatile
- InChI
- InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3
- InChIKey
- QIORDSKCCHRSSD-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=CC(C)=C1[N+]([O-])=O
- CAS DataBase Reference
- 4920 · 4920-77-8(CAS DataBase Reference)
- FDA UNII
- 4 QBB2L3C0 · I4QBB2L3C0
- NIST Chemistry Reference
- 3 · 3-Methyl-2-nitrophenol(4920-77-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H412-H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P264-P270-P273-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
- 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 · 26-36/37-37/39-36
- RIDADR
- 2446 · UN 2446 6.1/PG III (NITROCRESOLS, SOLID)
- WGK Germany
- 3 · 3
- F
- 10 · 10
- Hazard Note
- Harmful/Irritant
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29071990 · 29071990
- 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
Warning
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN 3434 6.1/PG III (NITROCRESOLS, LIQUID)
- hs_code
- 29071990
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Harmful/Irritant
- safety_code
- 26-36/37-37/39-36
- hazard_class
- 6.1(b)
- 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-H412-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-P305+P351+P338-P264-P270-P273-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
Chemistry & industry
Applications
UsesA nitrophenol derivative as antitumor agent.
Uses3-Methyl-2-nitrophenol was used to investigate the formation of nitrous acid (HONO) in the gas phase in a flow tube photoreactor upon irradiation of ortho-nitrophenols.
General Description3-Methyl-2-nitrophenol is also referred as 3-methyl-2-nitro-1-hydroxybenzene. FT-IR and FT-Raman spectra of 3-methyl-2-nitrophenol has been studied.
Upstream & downstream products
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
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]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]
河北秒变生物科技有限公司17733850068
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
常州安轩化工有限公司13912302692 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [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]
HONG KONG IPURE BIOLOGY CO.,LIMITED86 18062405514 18062405514 · [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]
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]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
卡迪亚医药科技有限公司0371-86615086 18203638366 0371-86159066 13526786601
上海贤鼎生物科技有限公司4009209199 · [email protected]
越林试剂021-62960152 · [email protected]
无锡中坤生化科技有限公司+86 0510-85629785
上海汇凯化学科技有限公司021-61995394 18916691159 · [email protected]
上海洪创医药科技有限公司18151128828 · [email protected]
安徽科迪达化工有限公司0554-2106669 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
天津安浩生物科技有限公司[email protected]
上海洽凡生化科技有限公司+86-021-61654350 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
凯试（上海）科技有限公司021-50135380 · [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]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
Related reactions
40 records
Linked notes
Loading…