Basic information
- Standard SMILES
CC(=O)CC(=O)Nc1ccccc1C- InChIKey
TVZIWRMELPWPPR-UHFFFAOYSA-N- Molecular formula
- C11H13NO2
- Average molar mass
- 191.23 g/mol
- Monoisotopic mass
- 191.09462866
Names & identifiers
- Preferred name
- 2'-Methylacetoacetanilide
- IUPAC
- N-(2-methylphenyl)-3-oxobutanamide
- English name
- 2'-Methylacetoacetanilide
- Molecular formula
- C11H13NO2
- Molecular weight
- 191.23
Names & synonyms
2'-Methylacetoacetanilide93-68-5N-(2-Methylphenyl)-3-oxobutanamideO-AcetoacetotoluidideN-Acetoacetyl-o-toluidineAcetoacet-o-toluidide2-Acetoacetylaminotoluene2-AcetoacetotoluidideAcetoacet-o-toluidineButanamide, N-(2-methylphenyl)-3-oxo-Acetoacetyl-2-methylanilideNSC 7655
Show more names
AAOTAATOAKOS B029147O-Acetoacetoluidide2'-MethylacetoacetanAcetoacet-O-toludideAcetoAcet-O-Toluilide
Acetoacet-ortho-toluidideAcetoaceto-ortho-toluidideMCN1GV8J3RCCRIS 7750DTXSID3026562UNII-MCN1GV8J3REINECS 202-267-0BRN 2099098
Database identifiers
- CAS
93-68-5- PubChem CID
- 7154
- DTXSID
DTXSID3026562- ChEMBL
CHEMBL1893178- UNII
- MCN1GV8J3R
- EC Number
- 202-267-0
- Nikkaji
- J4.680I
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physical DescriptionCBI
Collision Cross Section154.9 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3026562]
Physicochemical properties
- Melting point
- 104 · 104-106 °C(lit.)
- Boiling point
- 326.97 °C · 326.97°C (rough estimate)
- Density
- 1.06 · 1.06
- vapor pressure
- 0.01 hPa · 0.01 hPa ( 20 °C)
- refractive index
- 1.522 · 1.5220 (estimate)
- Flash point
- 143 °C · 143°C
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 11.22 · 11.22±0.46(Predicted)
- color
- Crystals
- BRN
- 2099098 · 2099098
- InChI
- 1S/C11H13NO2/c1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)
- InChIKey
- TVZIWRMELPWPPR-UHFFFAOYSA-N
- SMILES
- N(c1c(cccc1)C)C(=O)CC(=O)C
- LogP
- 0.9 at · 0.9 at 23℃
- CAS DataBase Reference
- 93 · 93-68-5(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 GV8J3R · MCN1GV8J3R
- NIST Chemistry Reference
- Butanamide, n-(2-methylphenyl)-3-oxo-(93-68-5)
- EPA Substance Registry System
- Butanamide, N-(2-methylphenyl)-3-oxo- (93-68-5)
- UNSPSC Code
- 12352111 · 12352111
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-20/21/22
- Safety Statements
- 36 · 36-36/37-24/25
- WGK Germany
- 1 · 1
- RTECS
- 6550000 · AK6550000
- TSCA
- TSCA listed
- HS Code
- 29242990 · 29242990
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Toxicity
- 50 orl-rat: · LD50 orl-rat: 1600 mg/kg KODAK* -,N-229,76
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (16.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 236 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: Butanamide, N-(2-methylphenyl)-3-oxo-
Butanamide, N-(2-methylphenyl)-3-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanamide, N-(2-methylphenyl)-3-oxo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 20-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/14256
Butanamide, N-(2-methylphenyl)-3-oxo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute toxicity (Oral) - Category 4
Safety data
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- AK6550000
- hs_code
- 29242990
- Toxicity
- LD50 orl-rat: 1600 mg/kg KODAK* -,N-229,76
- risk_code
- 22-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36-36/37-24/25
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 100,000 - <250,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Butanamide, N-(2-methylphenyl)-3-oxo-: ACTIVE
Applications
Uses2'-Methylacetoacetanilide is used as intermediate for the manufacture of organic pigments as well as for the manufacture of agrochemicals.
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]
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]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
湖北广奥生物科技有限公司027-02702759223056 18162699093 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [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]
Xiamen AmoyChem Co., Ltd+86-86-5926051114 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
南京化学试剂股份有限公司025-58369808 17895012682 · [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]
苏州思变化学技术有限公司0512-65617459 18915409046 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
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]
上海贤鼎生物科技有限公司4009209199 · [email protected]
武汉普洛夫生物科技有限公司17612776928 · [email protected]
湖北隆信化工实业有限公司15271551270 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
北京环宇世纪化学科技有限公司hysj_bj.com
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]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
Related reactions
1 records
Linked notes
Loading…